chempirical

3-Bromobiphenyl

C12H9BrCAS 2113-57-7233.11 g/mol

Open in Covalent MOL file
Br
Aryl halide

Properties

Molecular formula
C12H9Br
Molar mass
233.11 g/mol
Exact mass
231.9888 Da
Density
1.41 g/mL (at 20 °C)
Melting point
93–94 °C
Boiling point
300 °C
logP
4.12Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
1

Identifiers

CAS number
2113-57-7
SMILES
Brc1cccc(-c2ccccc2)c1
InChIKey
USYQKCQEVBFJRP-UHFFFAOYSA-N
InChI
InChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

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Names and synonyms

10 names
  • PBB 2
  • 1,1′-Biphenyl, 3-bromo-
  • Biphenyl, 3-bromo-
  • 3-Bromo-1,1′-biphenyl
  • m-Bromobiphenyl
  • 3-Xenyl bromide
  • [1,1′-Biphenyl]-3-yl bromide
  • 1-Bromo-3-phenylbenzene
  • NSC 407775
  • 3-Biphenyl bromide

Work with 3-Bromobiphenyl

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-3,5-diphenylbenzene103068-20-868 % similar 3,5-Dibromobiphenyl16372-96-668 % similar 2-(3-Bromophenyl)triphenylene1313514-53-265 % similar 3-Bromo-3′-chloro-1,1′-biphenyl844856-42-464 % similar 1,3-Dibromobenzene108-36-160 % similar M-Terphenyl92-06-860 % similar 4-Bromo-5′-phenyl-1,1′:3′,1′′-terphenyl116941-52-758 % similar 2-(3-Bromophenyl)pyridine4373-60-855 % similar

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

Same formula

5-Bromoacenaphthene2051-98-1 2-Bromobiphenyl2052-07-5 4-Bromobiphenyl92-66-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook