3-Bromo-5-fluorobenzoic acid

C₇H₄BrFO₂CAS 176548-70-2219.01 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

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

176548-70-2

SMILES

C1=C(C=C(C=C1F)Br)C(=O)O

InChIKey

KLSLJMGWUPAQGZ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-Bromo-5-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

3,5-Difluorobenzoic acid455-40-374 % similar 5-Bromo-1,3-benzenedicarboxylic acid23351-91-970 % similar 3,5-Dibromobenzoic acid618-58-670 % similar 3-Chloro-5-fluorobenzoic acid25026-64-661 % similar 3-Fluoro-5-methylbenzoic acid518070-19-461 % similar 3-Amino-5-fluorobenzoic acid786616-54-461 % similar 3-Bromo-5-hydroxybenzoic acid140472-69-159 % similar 3-Bromo-5-iodobenzoic acid188815-32-958 % 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 4-Bromo-3-fluorobenzoic acid153556-42-4 3-Bromo-2-fluorobenzoic acid161957-56-8 2-Bromo-6-fluorobenzoic acid2252-37-1

Elsewhere

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