1-Bromopropane

Athanor · official

C₃H₇Br · 122.99 g/mol

Also called n-propyl bromide, primary halide

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · Causes skin irritation · Causes serious eye irritation · May cause respiratory irritation · May cause drowsiness or dizziness · May damage fertility; May damage the unborn child

Names and identifiers

IUPAC name: 1-bromopropane
Synonyms: n-propyl bromide, primary halide, N-Propyl bromide
+ 36 more
Propyl bromide, Propane, 1-bromo-, 1-BROMO-PROPANE, propylbromide, n-propylbromide, DTXSID6021874, CCRIS 30, Y9746DNE68, DTXCID401874, CHEBI:47105, 1-BP, propane, RefChem:430780, 203-445-0, Propane, bromo-, BROMOPROPANE, 1-Propyl bromide, MFCD00000254, Bromopropane, 1-, HSDB 1068, EINECS 203-445-0, bromo-propane, UNII-Y9746DNE68, 1-propylbromide, 1-BP, 3-bromopropane, AI3-18129, 1-bromopropan, 1-brompropane, 1-bromo propane, 3-bromo propane, PrBr, n-PrBr, 1-Bromopropane, 99%, n-C3H7Br, EC 203-445-0, SCHEMBL2478
Molecular formula: C₃H₇Br
Empirical formula: C₃H₇Br
Molecular weight: 122.99 g/mol
Exact mass: 121.97311
CAS number: 106-94-5
PubChem CID: 7840
Canonical SMILES: CCCBr
Isomeric SMILES: CCCBr
InChI: InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3
InChIKey: CYNYIHKIEHGYOZ-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: 1-bromopropane appears as a colorless liquid. Slightly denser than water and slightly soluble in water. Flash point below 24 °C (75 °F). When heated to high temperatures may emit toxic fumes. Special Hazards of Combustion Products: Toxic fumes of Hydrogen Bromide (USCG, 1999)[1]
4 values
From CAMEO Chemicals, the most authoritative source here.
Value As written Source
–shown 1-bromopropane appears as a colorless liquid. Slightly denser than water and slightly soluble in water. Flash point below 75 °F. When heated to high temperatures may emit toxic fumes. Special Hazards of Combustion Products: Toxic fumes of Hydrogen Bromide (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.
– Liquid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– A flammable or combustible colorless liquid. [4] Occupational Safety and Health Administration (OSHA)
Odor: Sweet odor[5]
Melting point: -110 °C[3]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
−110 °C -166 °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.
−110 °Cshown -110 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−110 °C -166 °F [4] Occupational Safety and Health Administration (OSHA)
−110 °C -110 °C [6] PAC Chemical Database, U.S. Department of Energy
3 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Boiling point: 70.9 °C (159.6 °F)[4]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
71 °C 160 °F at 760 mmHg (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.
71.0 °C 71.0 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
70.9 °Cshown 159.6 °F [4] Occupational Safety and Health Administration (OSHA)
71 °C 71 °C @760 [mm Hg] [6] PAC Chemical Database, U.S. Department of Energy
Density: 1.3537 at 20 °C (68 °F) (USCG, 1999) - Denser than water[1]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
–shown 1.3537 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): 1.35 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.3537 [4] Occupational Safety and Health Administration (OSHA)
– 1.35 @ 20°C [6] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water, g/l at 20 °C: 2.5 (slightly soluble)[3]
2 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– In water, 2,450 mg/L at 20 °C [5] 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. 66
–shown Solubility in water, g/l at 20 °C: 2.5 (slightly soluble) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: log Kow = 2.10[5]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
–shown log Kow = 2.10 [5] 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. 6
– 2.1 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 110.8 mmHg at 20 °C[5]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
110.8 mmHgshown 110.8 mm Hg at 20 °C [5] Hazardous Substances Data Bank (HSDB)cites Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984., p. 188
100 mmHg Vapor pressure, kPa at 18 °C: 13.3 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
110.8 mmHg 110.8 [mm Hg] @18 °C [6] 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: 22.0 °C (71.6 °F, closed cup)[4]
4 values
3 of 4 sources agree on it (most common value).
Value As written Source
26 °C 78 °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.
22 °C 22 °C (72 °F) - closed cup [5] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Safety Data Sheet for 1-Bromopropane. Product Number: B78106, Version 4.15 (Revision Date 09/27/2017). Available from, as of March 6, 2018: https://www.sigmaaldrich.com/safety-center.html
22 °C 22 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
22.0 °Cshown 71.6 °F (closed cup) [4] Occupational Safety and Health Administration (OSHA)
Autoignition temperature: 490 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
490 °C 914 °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.
490 °C 914 °F (490 °C) [5] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-101
490 °Cshown 490 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–shown	1-bromopropane appears as a colorless liquid. Slightly denser than water and slightly soluble in water. Flash point below 75 °F. When heated to high temperatures may emit toxic fumes. Special Hazards of Combustion Products: Toxic fumes of Hydrogen Bromide (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.
–	Liquid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	A flammable or combustible colorless liquid.	[4] Occupational Safety and Health Administration (OSHA)

Value	As written	Source
−110 °C	-166 °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.
−110 °Cshown	-110 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−110 °C	-166 °F	[4] Occupational Safety and Health Administration (OSHA)
−110 °C	-110 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
71 °C	160 °F at 760 mmHg (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.
71.0 °C	71.0 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
70.9 °Cshown	159.6 °F	[4] Occupational Safety and Health Administration (OSHA)
71 °C	71 °C @760 [mm Hg]	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–shown	1.3537 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): 1.35	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.3537	[4] Occupational Safety and Health Administration (OSHA)
–	1.35 @ 20°C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	In water, 2,450 mg/L at 20 °C	[5] 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. 66
–shown	Solubility in water, g/l at 20 °C: 2.5 (slightly soluble)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–shown	log Kow = 2.10	[5] 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. 6
–	2.1	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
110.8 mmHgshown	110.8 mm Hg at 20 °C	[5] Hazardous Substances Data Bank (HSDB)cites Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984., p. 188
100 mmHg	Vapor pressure, kPa at 18 °C: 13.3	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
110.8 mmHg	110.8 [mm Hg] @18 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
26 °C	78 °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.
22 °C	22 °C (72 °F) - closed cup	[5] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Safety Data Sheet for 1-Bromopropane. Product Number: B78106, Version 4.15 (Revision Date 09/27/2017). Available from, as of March 6, 2018: https://www.sigmaaldrich.com/safety-center.html
22 °C	22 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
22.0 °Cshown	71.6 °F (closed cup)	[4] Occupational Safety and Health Administration (OSHA)

Value	As written	Source
490 °C	914 °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.
490 °C	914 °F (490 °C)	[5] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-101
490 °Cshown	490 °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: 0
Rotatable bonds: 1
TPSA (Å²): 0
Formal charge: 0
XLogP3: 2.1 PubChem
Complexity: 7 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C29.30%
H5.74%
Br64.97%

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: 1.79 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.67 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.56 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 122.99
log P ≤ 5 (Crippen): 1.79
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 0

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 [7].

Flammable
Harmful or irritant
Health hazard

NFPA 704[5]

H225Highly Flammable liquid and vapor
H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation
H336May cause drowsiness or dizziness
H360FDMay damage fertility; May damage the unborn child

Precautionary statements: P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

View all classifications (3)

[7] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH225, H315, H319, H335, H336, H360FD
[8] European Chemicals Agency (ECHA) · 720 reports · DangerH225, H315, H319, H335, H336, H360, H373
[5] Hazardous Substances Data Bank (HSDB) · DangerH225, H315, H319, H335, H336, H351, H360, H373, H402, H412

Exposure limits

TLV: 0.5 mg/m[3]
TLV-TWA (Time Weighted Average): 0.1 ppm [2013][4]
MAK (Maximale Arbeitsplatz Konzentration): Skin absorption (H); carcinogen category: 2[3]

First aid

Call a physician. Eyes: Flush with running water for at least 15 minutes. Skin: Remove contaminated clothing and shoes, flush affected areas with water for at least 15 minutes. Inhalation: Move to fresh air. If breathing has stopped, give artificial respiration. If breathing is difficult, give oxygen. Ingestion: Do nothing except keep victim warm. (USCG, 1999)[1]
Fresh air, rest. Refer for medical attention.[3]
Remove contaminated clothes. Rinse and then wash skin with water and soap. Seek medical attention if you feel unwell.[3]
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.[3]

Storage

Fireproof. Well closed. Separated from strong oxidants and strong bases. Store in an area without drain or sewer access. Ventilation along the floor.[3]
Precautions FOR "carcinogens": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... Expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... Should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... Should be contiguous to storage area. (chemical Carcinogens)[5]
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.[5]
Fireproof. Separated from strong oxidants, strong bases.[5]

Incompatibilities

Materials in this group are incompatible with strong oxidizing and reducing agents. Also, they are incompatible with many amines, nitrides, azo/diazo compounds, alkali metals, and epoxides. (halogenated aliphatic compounds)[5]
Incompatible materials: Strong oxidizing agents, strong bases.[5]

Safety data sheets on the supplier’s page: RR Scientific, Alfa Chemistry, Life Chemicals.

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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[6]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[7]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
[8]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[9]NMRShiftDB · 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.