1,3-Dinitrobenzene

Athanor · official

C₆H₄N₂O₄ · 168.11 g/mol

Also called m-dinitrobenzene, DNB

Reagents Rings

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Drawn from its SMILES with RDKit

DangerFatal if swallowed · Fatal in contact with skin · Fatal if inhaled · Very toxic to aquatic life · Very toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: 1,3-dinitrobenzene
Synonyms: m-dinitrobenzene, DNB, M-DINITROBENZENE
+ 37 more
2,4-Dinitrobenzene, meta-Dinitrobenzene, Benzene, 1,3-dinitro-, 1,3-Dinitrobenzol, Benzene, m-dinitro-, m-DNB, Dwunitrobenzen, 3-dinitrobenzene, 1,3-Dinitro-benzene, DTXSID9024065, Binitrobenzene, DK8B627BU0, NSC-7189, DTXCID204065, CHEBI:51397, 1,3-DNB, RefChem:72751, 202-776-8, Dinitrobenzene, DINITROPHENYLENE, Dinitrobenzene, m-, NSC 7189, MFCD00007222, NCGC00091351-02, NCGC00091351-03, Dwunitrobenzen [Polish], CAS-99-65-0, 1,3-Dinitrobenceno, CCRIS 1802, HSDB 4017, EINECS 202-776-8, UNII-DK8B627BU0, m-dinitrobenzol, AI3-02913, 1,3-dintrobenzene, 1,3-dinitrobenzeno, meta-dinitrobenzene?
Molecular formula: C₆H₄N₂O₄
Empirical formula: C₃H₂NO₂
Molecular weight: 168.11 g/mol
Exact mass: 168.01711
CAS number: 99-65-0
PubChem CID: 7452
Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
InChIKey: WDCYWAQPCXBPJA-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Pale white or yellow, crystalline solid.[4]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– M-dinitrobenzene is a yellow solid with a slight odor. Sinks in water. (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.
– YELLOW CRYSTALS. [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– Pale-white or yellow solid. [3] The National Institute for Occupational Safety and Health (NIOSH)
– Colorless to yellow, rhombic needles or plates [4] Hazardous Substances Data Bank (HSDB)cites Clayton, G.D., F.E. Clayton (eds.) Patty's Industrial Hygiene and Toxicology. Volumes 2A, 2B, 2C, 2D, 2E, 2F: Toxicology. 4th ed. New York, NY: John Wiley & Sons Inc., 1993-1994., p. 1020
–shown Pale white or yellow, crystalline solid. [4] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. DHHS (NIOSH) Publication No. 97-140. Washington, D.C. U.S. Government Printing Office, 1997., p. 116
Melting point: 90.3 °C[5]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
90 °C 194 °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.
89 to 90 °C 89-90 °C [4] Hazardous Substances Data Bank (HSDB)cites Clayton, G.D., F.E. Clayton (eds.) Patty's Industrial Hygiene and Toxicology. Volumes 2A, 2B, 2C, 2D, 2E, 2F: Toxicology. 4th ed. New York, NY: John Wiley & Sons Inc., 1993-1994., p. 1020
90 °C 90 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
90.3 °Cshown 90.3 °C [5] PAC Chemical Database, U.S. Department of Energy
89 °C 192 °F [3] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 300-303 °C[2]
5 values
2 of 5 sources agree on it (most common value).
Value As written Source
291 °C 556 °F at 756 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.
302.8 °C 302.8 °C @ 770 mm Hg [4] Hazardous Substances Data Bank (HSDB)cites Clayton, G.D., F.E. Clayton (eds.) Patty's Industrial Hygiene and Toxicology. Volumes 2A, 2B, 2C, 2D, 2E, 2F: Toxicology. 4th ed. New York, NY: John Wiley & Sons Inc., 1993-1994., p. 1020
300 to 303 °Cshown 300-303 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
291 °C 291 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy
300 °C 572 °F [3] The National Institute for Occupational Safety and Health (NIOSH)
Density: 1.5751 @ 18°C[5]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
– 1.58 at 64.4 °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.
– 1.6 g/cm³ [2] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown 1.5751 @ 18°C [5] PAC Chemical Database, U.S. Department of Energy
– 1.58 [3] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water: very poor[2]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 0.02 % (NIOSH, 2024) [1] CAMEO Chemicals
– In water, 533 mg/l @ 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Spanggord RJ et al; Environ Fate Studies on Certain Munitions Wastewater Constituents, Final Report, Phase I, Lit Rev, SRI Project No. LSU-7934 (1980)
–shown Solubility in water: very poor [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.02% [3] The National Institute for Occupational Safety and Health (NIOSH)
log P: 1.49[2]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow= 1.49 [4] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 17
–shown 1.49 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 2 × 10⁻⁴ mmHg @ 25 °C[4]
Flash point: 149 °C[2]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
150 °C 302 °F (NIOSH, 2024) [1] CAMEO Chemicals
150 °C 302 °F (CLOSED CUP) [4] Hazardous Substances Data Bank (HSDB)cites Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 2457
149 °Cshown 149 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
150 °C 302 °F [3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	M-dinitrobenzene is a yellow solid with a slight odor. Sinks in water. (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.
–	YELLOW CRYSTALS.	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Pale-white or yellow solid.	[3] The National Institute for Occupational Safety and Health (NIOSH)
–	Colorless to yellow, rhombic needles or plates	[4] Hazardous Substances Data Bank (HSDB)cites Clayton, G.D., F.E. Clayton (eds.) Patty's Industrial Hygiene and Toxicology. Volumes 2A, 2B, 2C, 2D, 2E, 2F: Toxicology. 4th ed. New York, NY: John Wiley & Sons Inc., 1993-1994., p. 1020
–shown	Pale white or yellow, crystalline solid.	[4] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. DHHS (NIOSH) Publication No. 97-140. Washington, D.C. U.S. Government Printing Office, 1997., p. 116

Value	As written	Source
90 °C	194 °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.
89 to 90 °C	89-90 °C	[4] Hazardous Substances Data Bank (HSDB)cites Clayton, G.D., F.E. Clayton (eds.) Patty's Industrial Hygiene and Toxicology. Volumes 2A, 2B, 2C, 2D, 2E, 2F: Toxicology. 4th ed. New York, NY: John Wiley & Sons Inc., 1993-1994., p. 1020
90 °C	90 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
90.3 °Cshown	90.3 °C	[5] PAC Chemical Database, U.S. Department of Energy
89 °C	192 °F	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
291 °C	556 °F at 756 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.
302.8 °C	302.8 °C @ 770 mm Hg	[4] Hazardous Substances Data Bank (HSDB)cites Clayton, G.D., F.E. Clayton (eds.) Patty's Industrial Hygiene and Toxicology. Volumes 2A, 2B, 2C, 2D, 2E, 2F: Toxicology. 4th ed. New York, NY: John Wiley & Sons Inc., 1993-1994., p. 1020
300 to 303 °Cshown	300-303 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
291 °C	291 °C @760 [mm Hg]	[5] PAC Chemical Database, U.S. Department of Energy
300 °C	572 °F	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	1.58 at 64.4 °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.
–	1.6 g/cm³	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	1.5751 @ 18°C	[5] PAC Chemical Database, U.S. Department of Energy
–	1.58	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.02 % (NIOSH, 2024)	[1] CAMEO Chemicals
–	In water, 533 mg/l @ 25 °C	[4] Hazardous Substances Data Bank (HSDB)cites Spanggord RJ et al; Environ Fate Studies on Certain Munitions Wastewater Constituents, Final Report, Phase I, Lit Rev, SRI Project No. LSU-7934 (1980)
–shown	Solubility in water: very poor	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.02%	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow= 1.49	[4] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 17
–shown	1.49	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
150 °C	302 °F (NIOSH, 2024)	[1] CAMEO Chemicals
150 °C	302 °F (CLOSED CUP)	[4] Hazardous Substances Data Bank (HSDB)cites Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 2457
149 °Cshown	149 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
150 °C	302 °F	[3] The National Institute for Occupational Safety and Health (NIOSH)

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: 12
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 0
H-bond acceptors: 4
Rotatable bonds: 2 computed here · PubChem 0
TPSA (Å²): 86.3 computed here · PubChem 91.6
Formal charge: 0
XLogP3: 1.5 PubChem
Complexity: 175 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C2v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C42.87%
H2.40%
N16.66%
O38.07%

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: 1.5 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.07 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.77 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 168.11
log P ≤ 5 (Crippen): 1.5
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 4

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

Danger

Harmonized EU classification (CLP Annex VI). Source [6].

Acute toxicity
Health hazard
Environmental hazard

H300Fatal if swallowed
H310Fatal in contact with skin
H330Fatal if inhaled
H400Very toxic to aquatic life
H410Very toxic to aquatic life with long lasting effects

Precautionary statements: P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, P501

View all classifications (2)

[6] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH300, H310, H330, H400, H410
[7] European Chemicals Agency (ECHA) · 52 reports · DangerH300, H310, H330, H373, H400, H410

Exposure limits

PEL: TWA 1 mg/m3 [skin][3]
TLV: 0.15 ppm as TWA; (skin); BEI issued.[2]
IDLH: 50 mg/m3 (NIOSH, 2024)[1]
IDLH: 50 mg/cu m[4]
IDLH: 50 mg/m3 See: IDLH index[3]
MAK (Maximale Arbeitsplatz Konzentration): Skin absorption (H); carcinogen category: 3[2]

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 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 immediately - If this chemical contacts the skin, immediately wash the contaminated skin with soap and water.[3]
Fresh air, rest. Artificial respiration may be needed. Refer for medical attention.[2]
Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer for medical attention .[2]

Storage

Separated from strong oxidants, strong bases and food and feedstuffs. See Chemical Dangers.[2]

Incompatibilities

Mixture with nitric acid is a high explosive. Mixture with tetranitromethane is a high explosive very sensitive to sparks.[4]
Contact with strong oxidizers may cause fires and explosions. Contact with caustics and metals such as tin and zinc may cause evolution of heat and increase in pressure.[4]
Strong oxidizers, caustics, metals such as tin & zinc [Note: Prolonged exposure to fire and heat may result in an explosion due to spontaneous decomposition.][3]

Safety data sheets on the supplier’s page: AKos Consulting & Solutions, Enamine, Alfa Chemistry.

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]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[3]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[4]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[6]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
[7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[8]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[9]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[10]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[11]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[12]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[13]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.