chempirical

2-Bromotoluene

C7H7BrCAS 95-46-5171.04 g/mol

Open in Covalent MOL file
Br
Aryl halide

Properties

Molecular formula
C7H7Br
Molar mass
171.04 g/mol
Exact mass
169.9731 Da
Density
1.432 g/mL (at 20 °C)
Melting point
−27.8 °C
Boiling point
181.7 °C
Flash point
79 °C (closed cup)
Water solubility
< 1 g/L (15 °C)
logP
2.76Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
95-46-5
SMILES
Cc1ccccc1Br
InChIKey
QSSXJPIWXQTSIX-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3

Weigh it out

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Names and synonyms

14 names · show all
  • Benzene, 1-bromo-2-methyl-
  • Toluene, o-bromo-
  • 1-Bromo-2-methylbenzene
  • o-Bromotoluene
  • o-Tolyl bromide
  • 2-Methylbromobenzene
  • 2-Tolyl bromide
  • o-Methylphenyl bromide
  • o-Bromomethylbenzene
  • o-Methylbromobenzene
  • 2-Bromo-1-methylbenzene
  • 2-Methylphenyl bromide
  • NSC 6532
  • 2-Methyl-1-bromobenzene

Reactions

Work with 2-Bromotoluene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Bromo-2,3-dimethylbenzene576-23-859 % similar O-Xylene95-47-659 % similar 2-Bromo-6-methylphenol13319-71-654 % similar 2-Bromo-6-methylaniline53848-17-254 % similar 1-Bromo-2-fluoro-3-methylbenzene59907-12-954 % similar 1-Bromo-4-methylnaphthalene6627-78-754 % similar 1,2-Dibromobenzene583-53-953 % similar 2-Bromo-1,3-dimethylbenzene576-22-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Benzyl bromide100-39-0 4-Bromotoluene106-38-7 3-Bromotoluene591-17-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook