2-Bromopropane
Athanor · official
C3H7Br · 122.99 g/mol
Also called isopropyl bromide, secondary halide
DangerHighly Flammable liquid and vaporNames and identifiers
- IUPAC name
- 2-bromopropane
- Synonyms
- isopropyl bromide, secondary halide, ISOPROPYL BROMIDE
+ 37 more
Propane, 2-bromo-, sec-Propyl bromide, 2-BROMO-PROPANE, UN2344, DTXSID7030197, R651XOV97Z, DTXCID5010197, UN-2344, RefChem:85898, 200-855-1, Isopropylbromide, 2-bromo propane, MFCD00000147, Iso-Propyl Bromide(2-Bromopropane), BR1118, CCRIS 7919, HSDB 623, 2-Bromopropane, 99%, EINECS 200-855-1, UNII-R651XOV97Z, i-propylbromide, AI3-18127, iPrBr, iso-propylbromide, i-propyl bromide, 2-propyl bromide, 1-isopropylbromide, iso-propyl bromide, i-PrBr, iso-C3H7Br, 1-bromo-1-methylethane, (CH3)2CHBr, EC 200-855-1, 2-Bromopropane [UN2344] [Flammable liquid], SCHEMBL10251, SCHEMBL37954, SCHEMBL260957
- Molecular formula
- C3H7Br
- Empirical formula
- C3H7Br
- Molecular weight
- 122.99 g/mol
- Exact mass
- 121.97311
- CAS number
- 75-26-3
- PubChem CID
- 6358
- Canonical SMILES
- CC(C)Br
- Isomeric SMILES
- CC(C)Br
- InChI
- InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3
- InChIKey
- NAMYKGVDVNBCFQ-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- Colorless liquid[3]
3 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Liquid [1] EPA Chemical Data Reporting (CDR) – Colorless to slightly yellow flammable liquid. [2] Occupational Safety and Health Administration (OSHA) –shown Colorless liquid [3] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 630 - Melting point
- -89 °C (-128 °F)[2]
- Boiling point
- 59.35 °C @760 [mmHg][4]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source 59 °C 138 °F [2] Occupational Safety and Health Administration (OSHA) 59.4 °Cshown 59.35 °C @760 [mm Hg] [4] PAC Chemical Database, U.S. Department of Energy - Density
- 1.31 @ 20°C[4]
- Solubility in water
- In water, 3,180 mg/L at 20 °C[3]
- log P
- log Kow = 2.14[3]
- Vapor pressure
- 216 mmHg at 25 °C (extrapolated)[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source 216 mmHgshown 216 mm Hg at 25 °C (extrapolated) [3] 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. 216 mmHg 216 [mm Hg] @25 °C [4] PAC Chemical Database, U.S. Department of Energy 1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
- Flash point
- 22.0 °C (71.6 °F)[2]
- Viscosity
- 1.0012 × 10⁻³ Pa.s (liquid) @ -23.15 °C[3]
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
- 0
- TPSA (Ų)
- 0
- Formal charge
- 0
- XLogP3
- 1.8 PubChem
- Complexity
- 10 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
- 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)
- -1.73 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.4 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 [5].
- Flammable
- Health hazard
- H225Highly Flammable liquid and vapor
Precautionary statements: P203, P210, P233, P240, P241, P242, P243, P260, P280, P303+P361+P353, P318, P319, P370+P378, P403+P235, P405, P501
View all classifications (3)
- [5] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH225
- [6] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 1.2% (1 of 85) of reports.
- [6] European Chemicals Agency (ECHA) · 85 reports · DangerH225, H360, H373
Storage
- ...Materials which are toxic as stored or which can decompose into toxic components...should be stored in a cool, well ventilated place, out of the direct rays of the sun, away from areas of high fire hazard, and should be periodically inspected. Incompatible materials should be isolated...[3]
Safety data sheets on the supplier’s page: Thermo Fisher Scientific, LGC Standards, Cooke Chemical Co., Ltd.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRSpectraBase (BRUKER AC-300)
- 13C NMRSpectraBase
- GC-MSMassBank of North America (MoNA) (HITACHI RMU-6M · EI-B · positive) · MassBank of North America (MoNA) (HITACHI M-80 · CI-B · positive) · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase (311A)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (HITACHI RMU-6M · EI-B · POSITIVE) · MassBank Europe (HITACHI M-80 · CI-B · POSITIVE)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (Bruker IFS 85 · Cell)
- ATR-IRSpectraBase (ATR-Neat)
- Near IRSpectraBase (BRUKER IFS 88 · NIR Spectrometer= INSTRUMENT PARAMETERS=INST=BRUKER,RSN=8509,REO=2,CNM=HEI,ZFF=2)
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
- RamanHazardous Substances Data Bank (HSDB) · SpectraBase
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]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
- [2]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
- [3]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [4]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
- [5]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
- [6]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [7]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [8]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [9]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [10]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [11]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.