4-Bromo-3-fluorobenzoic acid

C₇H₄BrFO₂CAS 153556-42-4219.01 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₄BrFO₂
Molar mass: 219.01 g/mol
Exact mass: 217.9379 Da
logP: 2.29Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed81.2% of notifiers
H315 Causes skin irritation18.8% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation18.8% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

153556-42-4

SMILES

O=C(O)c1ccc(Br)c(F)c1

InChIKey

RMYOGXPGIDWJLU-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 4-bromo-3-fluoro-
3-Fluoro-4-bromobenzoic acid

Work with 4-Bromo-3-fluorobenzoic 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

3,4-Difluorobenzoic acid455-86-768 % similar 3,4-Dibromobenzoic acid619-03-468 % similar 4-Bromo-1,3-benzenedicarboxylic acid6939-93-164 % similar 3-Bromo-4,5-difluorobenzoic acid1244642-73-663 % similar 4-Bromo-3-hydroxybenzoic acid14348-38-062 % similar 3-Fluoro-4-hydroxybenzoic acid350-29-862 % similar 4-Bromo-3-chlorobenzoic acid25118-59-660 % similar 3-Amino-4-bromobenzoic acid2840-29-160 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-4-fluorobenzoic acid1006-41-3 3-Bromo-4-fluorobenzoic acid1007-16-5 4-Bromo-2-fluorobenzoic acid112704-79-7 2-Bromo-3-fluorobenzoic acid132715-69-6 5-Bromo-2-fluorobenzoic acid146328-85-0 3-Bromo-2-fluorobenzoic acid161957-56-8 3-Bromo-5-fluorobenzoic acid176548-70-2 2-Bromo-6-fluorobenzoic acid2252-37-1

Elsewhere

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