4-Bromo-2-fluoro-5-methylbenzoic acid

C8H6BrFO2CAS 415965-24-1233.04 g/mol

Open in Covalent MOL file
BrFOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C8H6BrFO2
Molar mass
233.04 g/mol
Exact mass
231.9535 Da
logP
2.59Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
415965-24-1
SMILES
CC1=CC(=C(C=C1Br)F)C(=O)O
InChIKey
PJJJBQHQICIYJH-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrFO2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-3H,1H3,(H,11,12)

Weigh it out

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Work with 4-Bromo-2-fluoro-5-methylbenzoic 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

4-Bromo-2,5-difluorobenzoic acid28314-82-171 % similar 2,4-Difluoro-5-methylbenzoic acid367954-99-271 % similar 2,5-Difluoro-4-methylbenzoic acid103877-80-166 % similar 5-Bromo-2,4-difluorobenzoic acid28314-83-266 % similar 2-Bromo-4,5-difluorobenzoic acid64695-84-763 % similar 4,5-Difluoro-2-methylbenzoic acid183237-86-758 % similar 2,4,5-Trifluorobenzoic acid446-17-356 % similar 2,5-Dimethylterephthalic acid6051-66-755 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(4-Bromo-2-fluorophenyl)acetic acid114897-92-6 2-Bromo-1-(5-fluoro-2-hydroxyphenyl)ethanone126581-65-5 4-Bromo-2-fluoro-benzoic acid methyl ester179232-29-2 3-Bromo-4-fluorophenylacetic acid194019-11-9 Methyl 3-bromo-2-fluorobenzoate206551-41-9 2-Bromo-4-fluorobenzeneacetic acid61150-59-2 Methyl 2-bromo-5-fluorobenzoate6942-39-8 2-(2-Bromo-5-fluorophenyl)acetic acid739336-26-6

Elsewhere

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