Molecular properties
- Formula
- C7H7Br
- Molar mass
- 171.03 g·mol−1
- Exact mass
- 169.9731 Da
- 4
- 0
- 0
- 0.00 Ų
- 2.9 (PubChem computed XLogP3-AA descriptor)
- CAS
- 100-39-0
- PubChem CID
- 7498
Molecule record
BENZYL BROMIDE
C7H7Br
171.03 g/mol
Interactions
- Polarity
- Often weakly polar or nonpolar unless other structural features dominate.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Alkene
Alkyl halide
Aromatic ring
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 2.9 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- (Bromomethyl)benzene
- 1-(bromomethyl)benzene
- 1-Bromotoluene
- 100-39-0
- 202-847-3
- AI3-15300
- Benzene, (bromomethyl)-
- Bromophenylmethane
Show all 20 synonyms
- CHEBI:59858
- Cyclite
- DTXCID304658
- DTXSID8024658
- NSC-8041
- Phenylmethyl bromide
- RefChem:5595
- Toluene, alpha-bromo-
- XR75BS721D
- alpha-Bromotoluene
- benzylbromide
- omega-Bromotoluene
Structure identifiers
- Canonical SMILES
- C1=CC=C(C=C1)CBr
- Isomeric SMILES
- C1=CC=C(C=C1)CBr
- InChI
- InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
- InChIKey
- AGEZXYOZHKGVCM-UHFFFAOYSA-N
- PubChem CID
- 7498
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for BENZYL BROMIDE; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for BENZYL BROMIDE; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.