4-Bromobenzoic acid

C₇H₅BrO₂CAS 586-76-5201.02 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: 1.86 g/mL
Melting point: 254.5 °C
Boiling point: 116 °C (at NaN Torr)
logP: 2.15Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed95.2% of notifiers
H311 Toxic in contact with skin12.7% of notifiers
H315 Causes skin irritation95.2% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H331 Toxic if inhaled12.7% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation81% of notifiers
H400 Very toxic to aquatic life12.7% of notifiers

Aggregated from 63 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

586-76-5

SMILES

O=C(O)c1ccc(Br)cc1

InChIKey

TUXYZHVUPGXXQG-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)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

9 names

Benzoic acid, 4-bromo-
Benzoic acid, p-bromo-
p-Bromobenzoic acid
p-Carboxybromobenzene
p-Bromobenzenecarboxylic acid
NSC 143357
NSC 17582
NSC 176126
4-Bromobenzenecarboxylic acid

Work with 4-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

Terephthalic acid100-21-071 % similar 6-Bromo-2-naphthalenecarboxylic acid5773-80-866 % similar 5-Bromo-1,3-benzenedicarboxylic acid23351-91-964 % similar 3,5-Dibromobenzoic acid618-58-664 % similar 4-Hydroxybenzoic acid99-96-764 % similar Tetrakis(4-carboxyphenyl)ethylene1351279-73-663 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-463 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-263 % 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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