4-Bromo-2-chloro-5-fluorobenzoic acid

C7H3BrClFO2CAS 177480-81-8253.45 g/mol

Open in Covalent MOL file
FBrClOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H3BrClFO2
Molar mass
253.45 g/mol
Exact mass
251.8989 Da
logP
2.94Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
177480-81-8
SMILES
C1=C(C(=CC(=C1F)Br)Cl)C(=O)O
InChIKey
TZFKKLGCVKORLS-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrClFO2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)

Weigh it out

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Work with 4-Bromo-2-chloro-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

2-Chloro-4,5-difluorobenzoic acid110877-64-073 % similar 4-Bromo-2,5-difluorobenzoic acid28314-82-171 % similar 2,4-Dichloro-5-fluorobenzoic acid86522-89-671 % similar 5-Bromo-2,4-difluorobenzoic acid28314-83-266 % similar 2-Bromo-4,5-difluorobenzoic acid64695-84-763 % similar 4-Chloro-2,5-difluorobenzoic acid132794-07-161 % similar 2,5-Dichloro-1,4-benzenedicarboxylic acid13799-90-159 % similar 5-Chloro-2,4-difluorobenzoic acid130025-33-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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