chempirical

3-Bromotoluene

C7H7BrCAS 591-17-3171.04 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
1.4099 g/mL (at 20 °C)
Melting point
−39.8 °C
Boiling point
183.7 °C
Flash point
60 °C
Water solubility
< 1 g/L (20 °C)
logP
2.76Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

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

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
591-17-3
SMILES
Cc1cccc(Br)c1
InChIKey
WJIFKOVZNJTSGO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3

Weigh it out

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Names and synonyms

14 names · show all
  • Benzene, 1-bromo-3-methyl-
  • Toluene, m-bromo-
  • 1-Bromo-3-methylbenzene
  • 3-Bromo-1-methylbenzene
  • m-Bromotoluene
  • m-Tolyl bromide
  • m-Methylbromobenzene
  • 3-Methylbromobenzene
  • 3-Methyl-1-bromobenzene
  • 5-Bromotoluene
  • 3-Methylphenyl bromide
  • m-Methylphenyl bromide
  • 3-Tolyl bromide
  • m-Bromomethylbenzene

Reactions

Work with 3-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

1,3-Dibromobenzene108-36-160 % similar M-Xylene108-38-360 % similar 3,5-Dibromotoluene1611-92-355 % similar 5-Bromo-M-xylene556-96-755 % similar 3,3'-Dimethylbiphenyl612-75-952 % similar 3-Bromobiphenyl2113-57-752 % similar 1-Bromo-3-(4-phenylphenyl)benzene1762-87-450 % similar 3,3''-Dibromo-1,1':3',1''-terphenyl95962-62-250 % similar

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

Same formula

Benzyl bromide100-39-0 4-Bromotoluene106-38-7 2-Bromotoluene95-46-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook