Nitromethane

Athanor · official

CH₃NO₂ · 61.04 g/mol

Also called nitrocarbol

Reagents Solvents Functional groups

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Drawn from its SMILES with RDKit

WarningFlammable liquid and vapor · Harmful if swallowed

Names and identifiers

IUPAC name: nitromethane
Synonyms: nitrocarbol, Nitrocarbol, Methane, nitro-
+ 35 more
Nitrometan, DTXSID2020977, RU5WG8C3F4, NSC-428, DTXCID40977, NSC428, CHEBI:77701, RefChem:6070, 200-876-6, CH3NO2, NITROMETHANE (15N), nitro methane, nitro-methane, NSC 428, MFCD00007400, MeNO2, Nitrometan [Polish], CCRIS 1205, HSDB 106, EINECS 200-876-6, UN1261, UNII-RU5WG8C3F4, nitrometane, AI3-00111, nitro- methane, Nitromethane, ACS, Nitro fuel (Salt/Mix), Nitromethane, 99.0%, NITROMETHANE [MI], Nitromethane, HPLC grade, Nitromethane [UN1261] [Flammable liquid], SCHEMBL525, CH2NO2, NO2CH3, EC 200-876-6
Molecular formula: CH₃NO₂
Empirical formula: CH₃NO₂
Molecular weight: 61.04 g/mol
Exact mass: 61.01638
CAS number: 75-52-5
PubChem CID: 6375
Canonical SMILES: C[N+](=O)[O-]
Isomeric SMILES: C[N+](=O)[O-]
InChI: InChI=1S/CH3NO2/c1-2(3)4/h1H3
InChIKey: LYGJENNIWJXYER-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Colorless liquid[6]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Nitromethane appears as a colorless oily liquid. Flash point 95 °F. May violently decompose if intensely heated when contaminated. Denser than water and slightly soluble in water. Hence sinks in water. Vapors are heavier than air. Moderately toxic. Produces toxic oxides of nitrogen during combustion. [1] CAMEO Chemicals
– Liquid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS VISCOUS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless, oily liquid with a disagreeable odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless, oily liquid with a disagreeable odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless liquid [6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 897
Melting point: -29 °C[3]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−29 °C -20 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−29 °Cshown -29 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−29 °C -20 °F [4] Occupational Safety and Health Administration (OSHA)
−29 °C -29 °C [7] PAC Chemical Database, U.S. Department of Energy
−29 °C -20 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 101.2 °C (214.2 °F) at 760 mmHg (NTP, 1992)[1]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
101.2 °Cshown 214.2 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
101 °C 101 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
101 °C 214 °F [4] Occupational Safety and Health Administration (OSHA)
101 °C 101 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
101 °C 214 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 1.139 at 20 °C (68 °F) (USCG, 1999) - Denser than water[1]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
–shown 1.139 at 68 °F (USCG, 1999) - Denser than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
– Relative density (water = 1): 1.14 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.139 [4] Occupational Safety and Health Administration (OSHA)
– 1.38 @ 20°C [7] PAC Chemical Database, U.S. Department of Energy
– 1.14 [5] The National Institute for Occupational Safety and Health (NIOSH)
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
Solubility in water: In water, 1.11 × 10⁵ mg/L at 25 °C[6]
4 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– greater than or equal to 100 mg/mL at 68 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– Solubility of water in nitromethane: 2.1% at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Markofsky SB; Nitro Compounds, Aliphatic. Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (1999-2014). New York, NY: John Wiley & Sons. Online Posting Date: Oct 15, 2011.
–shown In water, 1.11X10+5 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 7
– 10% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: Reported, but no value passed the checks.
The value and why
low Kow = -0.35 (could not be read; source [6])
pKa: pKa = 10.21[6]
Vapor pressure: 3.58 × 10¹ mmHg at 25 °C[6]
4 values
2 of 4 sources agree on it (most common value).
Value As written Source
27.8 mmHg 27.8 mmHg at 68 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
35.8 mmHgshown 3.58X10+1 mm Hg at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
28 mmHg Vapor pressure, kPa at 20 °C: 3.7 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
35.8 mmHg 35.8 [mm Hg] @25 °C [7] PAC Chemical Database, U.S. Department of Energy
2 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: 35 °C c.c.[3]
6 values
5 of 5 sources agree on it (most common value).
Value As written Source
35 °C 95 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
35 °C 95 °F (35 °C) (Closed Cup) [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-92
36 °C 36 °C (97 °F) (Closed cup) [6] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Material Safety Data Sheet for Nitromethane. Product Number: 73478, Version 5.1 (Revision Date 07/01/2014). Available from, as of October 7, 2014: https://www.sigmaaldrich.com/safety-center.html
35 °Cshown 35 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
35 °C 95 °F [4] Occupational Safety and Health Administration (OSHA)
35 °C 95 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 417 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
418 °C 785 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
418 °C 785 °F (418 °C) [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-92
417 °Cshown 417 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: 0.614 cP at 25 °C[6]

Value	As written	Source
–	Nitromethane appears as a colorless oily liquid. Flash point 95 °F. May violently decompose if intensely heated when contaminated. Denser than water and slightly soluble in water. Hence sinks in water. Vapors are heavier than air. Moderately toxic. Produces toxic oxides of nitrogen during combustion.	[1] CAMEO Chemicals
–	Liquid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS VISCOUS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless, oily liquid with a disagreeable odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless, oily liquid with a disagreeable odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless liquid	[6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 897

Value	As written	Source
−29 °C	-20 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−29 °Cshown	-29 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−29 °C	-20 °F	[4] Occupational Safety and Health Administration (OSHA)
−29 °C	-29 °C	[7] PAC Chemical Database, U.S. Department of Energy
−29 °C	-20 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
101.2 °Cshown	214.2 °F at 760 mmHg (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
101 °C	101 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
101 °C	214 °F	[4] Occupational Safety and Health Administration (OSHA)
101 °C	101 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
101 °C	214 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	1.139 at 68 °F (USCG, 1999) - Denser than water	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
–	Relative density (water = 1): 1.14	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.139	[4] Occupational Safety and Health Administration (OSHA)
–	1.38 @ 20°C	[7] PAC Chemical Database, U.S. Department of Energy
–	1.14	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	greater than or equal to 100 mg/mL at 68 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	Solubility of water in nitromethane: 2.1% at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Markofsky SB; Nitro Compounds, Aliphatic. Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (1999-2014). New York, NY: John Wiley & Sons. Online Posting Date: Oct 15, 2011.
–shown	In water, 1.11X10+5 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 7
–	10%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
27.8 mmHg	27.8 mmHg at 68 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
35.8 mmHgshown	3.58X10+1 mm Hg at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
28 mmHg	Vapor pressure, kPa at 20 °C: 3.7	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
35.8 mmHg	35.8 [mm Hg] @25 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
35 °C	95 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
35 °C	95 °F (35 °C) (Closed Cup)	[6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-92
36 °C	36 °C (97 °F) (Closed cup)	[6] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Material Safety Data Sheet for Nitromethane. Product Number: 73478, Version 5.1 (Revision Date 07/01/2014). Available from, as of October 7, 2014: https://www.sigmaaldrich.com/safety-center.html
35 °Cshown	35 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
35 °C	95 °F	[4] Occupational Safety and Health Administration (OSHA)
35 °C	95 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
418 °C	785 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
418 °C	785 °F (418 °C)	[6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-92
417 °Cshown	417 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 4
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 1
H-bond donors: 0
H-bond acceptors: 2
Rotatable bonds: 0
TPSA (Å²): 43.1 computed here · PubChem 45.8
Formal charge: 0
XLogP3: 0.1 PubChem
Complexity: 27 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C19.68%
H4.95%
N22.95%
O52.42%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: -0.11 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.15 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.93 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 61.04
log P ≤ 5 (Crippen): -0.11
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Harmonized EU classification (CLP Annex VI). Source [8].

Flammable
Harmful or irritant

NFPA 704[6]

H226Flammable liquid and vapor
H302Harmful if swallowed

Precautionary statements: P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, P501

View all classifications (3)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH226, H302
[9] European Chemicals Agency (ECHA) · 752 reports · WarningH226, H302+H332, H302, H332, H351, H361d
[6] Hazardous Substances Data Bank (HSDB) · WarningH226, H302, H402, H412

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 100 ppm (250 mg/m³)[4]
PEL: TWA 100 ppm (250 mg/m3)[5]
REL: See Appendix D[5]
TLV: 20 ppm as TWA; A3 (confirmed animal carcinogen with unknown relevance to humans).[3]
TLV-TWA (Time Weighted Average): 20 ppm [1997][4]
IDLH: 750 ppm (NIOSH, 2024)[1]

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[10]
(General first aid procedures) Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: Soap wash promptly - If this chemical contacts the skin, promptly wash the contaminated skin with soap and water. If this chemical penetrates the clothing, promptly remove the clothing and wash the skin with soap and water.[5]
Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer for medical attention.[3]

Storage

Fireproof. Separated from incompatible materials. See Chemical Dangers.[3]
Storage Recommendations: Store in a cool, dry, well-ventilated location. Separate from amines, acids, bases, oxidizing materials, and metal oxides. Outside or detached storage is preferred.[6]
Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Hygroscopic. Store under inert gas.[6]

Incompatibilities

Amines; strong acids, alkalis and oxidizers; hydrocarbons and other combustible materials; metallic oxides [Note: Slowly corrodes steel and copper when wet.][6]
Ignites when mixed with alkyl metal halides. Can react violently with AlCl(3) and organic matter, Ca(OH)(2), m-methyl aniline, Ca(OCl)(2), hexamethylbenzene, hydrocarbons, inorganic bases, hydroxides, organic amines, KOH, formaldehyde, nitric acid, metal oxides, 1,2-diaminomethane, lithium perchlorate, sodium hydride. Reacts with aqueous silver nitrate to form the explosive silver fulminate.[6]
Incompatible materials: Amines, strong acids, strong bases, strong oxidizing agents, strong reducing agents, copper[6]
Instability and Reactivity Hazards: Shock- and heat-sensitive. Thermally unstable. Explosively decomposes at 599 °F (315 °C). Nitromethane is made more sensitive to detonation by contamination with certain other materials such as amines and acids.[6]

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[5]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[6]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[7]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[8]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[9]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[10]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[11]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[12]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[13]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[14]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[15]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[16]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.