chempirical

3-Bromobenzoic acid

C7H5BrO2CAS 585-76-2201.02 g/mol

Open in Covalent MOL file
OHOBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H5BrO2
Molar mass
201.02 g/mol
Exact mass
199.9473 Da
Melting point
155 °C
Boiling point
above 280 °C
logP
2.15Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
585-76-2
SMILES
O=C(O)c1cccc(Br)c1
InChIKey
VOIZNVUXCQLQHS-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Benzoic acid, 3-bromo-
  • Benzoic acid, m-bromo-
  • m-Bromobenzoic acid
  • NSC 176129
  • NSC 32739
  • NSC 3980
  • NSC 83519
  • Benzoic acid, 3-(bromocarbonyl)-

Work with 3-Bromobenzoic acid

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

Isophthalic acid121-91-572 % similar 6-Bromo-2-naphthalenecarboxylic acid5773-80-865 % similar 5-Bromo-1,3-benzenedicarboxylic acid23351-91-963 % similar 3,5-Dibromobenzoic acid618-58-663 % similar 3-Fluorobenzoic acid455-38-960 % similar 3-Chlorobenzoic acid535-80-860 % similar 3-Hydroxybenzoic acid99-06-960 % similar 3,3′-Dithiobis[benzoic acid]1227-49-258 % similar

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

Same formula

5-Bromosalicylaldehyde1761-61-1 2-Bromo-4-hydroxybenzaldehyde22532-60-1 4-Bromo-2-hydroxybenzaldehyde22532-62-3 5-Bromo-1,3-benzodioxole2635-13-4 3-Bromo-4-hydroxybenzaldehyde2973-78-6 2-Bromo-5-hydroxybenzaldehyde2973-80-0 4-Bromobenzoic acid586-76-5 2-Bromobenzoic acid88-65-3

Elsewhere

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