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Molecule record

BROMOBENZENE

C6H5Br

157.01 g/mol

2D structure for BROMOBENZENE

Molecular properties

Formula
C6H5Br
Molar mass
157.01 g·mol−1
Exact mass
155.9575 Da
4
0
0
0.00 Ų
3 (PubChem computed XLogP3-AA descriptor)
CAS
108-86-1
PubChem CID
7961

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
Aromatic ring

Physical properties

PropertyValueConditionsSource
Logp3PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Bromobenzene
  • 108-86-1
  • 203-623-8
  • 4-bromobenzene
  • BR1026
  • BROMO-BENZENE
  • BROMOBENZOL
  • Benzene, bromo-
Show all 22 synonyms
  • Bromobenzene 100 microg/mL in Methanol
  • C6H5Br
  • CHEBI:3179
  • CO4D5J547L
  • DTXCID304637
  • DTXSID5024637
  • MFCD00000055
  • Monobromobenzene
  • NCI-C55492
  • NSC-6529
  • PhBr
  • Phenyl bromide
  • Phenylbromide
  • RefChem:5616

Structure identifiers

Canonical SMILES
C1=CC=C(C=C1)Br
Isomeric SMILES
C1=CC=C(C=C1)Br
InChI
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
InChIKey
QARVLSVVCXYDNA-UHFFFAOYSA-N
PubChem CID
7961

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

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 BROMOBENZENE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for BROMOBENZENE; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record
BROMOBENZENE - Formula, Structure, Properties, IR and spectroscopy data | ChemArche