2-Bromobenzoic acid

C₇H₅BrO₂CAS 88-65-3201.02 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₅BrO₂
Molar mass: 201.02 g/mol
Exact mass: 199.9473 Da
Density: 1.93 g/mL
Melting point: 150 °C
Boiling point: 86 °C (at NaN Torr)
logP: 2.15Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed80% of notifiers
H315 Causes skin irritation98% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation94% of notifiers

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

88-65-3

SMILES

O=C(O)c1ccccc1Br

InChIKey

XRXMNWGCKISMOH-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

Weigh it out

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

Names and synonyms

6 names

Benzoic acid, 2-bromo-
Benzoic acid, o-bromo-
o-Bromobenzoic acid
NSC 176122
NSC 6976
Benzoic acid, 2-(bromocarbonyl)-

Work with 2-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phthalic acid88-99-370 % similar 5-Bromonaphthalene-1-carboxylic acid16726-67-366 % similar 3-Bromo-2-chlorobenzoic acid56961-27-466 % similar 3-Bromo-2-fluorobenzoic acid161957-56-863 % similar 4-Bromo-1-naphtalenecarboxylic acid16650-55-863 % similar 8-Bromo-1-naphthalenecarboxylic acid1729-99-363 % similar 2-Amino-3-bromobenzoic acid20776-51-663 % similar 3-Bromo-2-methylbenzoic acid76006-33-263 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromosalicylaldehyde1761-61-1 5-Bromosalicylaldehyde17691-61-1 3-Bromo-2-hydroxybenzaldehyde1829-34-1 4-Bromo-3-hydroxybenzaldehyde20035-32-9 2-Bromo-4-hydroxybenzaldehyde22532-60-1 2-Bromo-6-hydroxybenzaldehyde22532-61-2 4-Bromo-2-hydroxybenzaldehyde22532-62-3 5-Bromo-1,3-benzodioxole2635-13-4

Elsewhere

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