3-Bromo-4-fluorophenylacetic acid

C₈H₆BrFO₂CAS 194019-11-9233.04 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₆BrFO₂
Molar mass: 233.04 g/mol
Exact mass: 231.9535 Da
logP: 2.22Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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

194019-11-9

SMILES

C1=CC(=C(C=C1CC(=O)O)Br)F

InChIKey

XXFGIJYSXNXNAU-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12)

Weigh it out

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Work with 3-Bromo-4-fluorophenylacetic 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-(4-Bromo-3-fluorophenyl)acetic acid942282-40-876 % similar (3,4-Difluorophenyl)acetic acid658-93-570 % similar 3-Bromo-4-hydroxyphenylacetic acid38692-80-767 % similar 3-Chloro-4-fluorophenylacetic acid705-79-362 % similar 3-Bromo-4-methoxyphenylacetic acid774-81-260 % similar 3-Fluoro-4-hydroxybenzeneacetic acid458-09-359 % similar 2-Bromo-4,5-difluorophenylacetic acid883502-07-659 % similar 4-Fluoro-3-(trifluoromethyl)benzeneacetic acid220227-47-459 % 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 Methyl 3-bromo-2-fluorobenzoate206551-41-9 4-Bromo-2-fluoro-5-methylbenzoic acid415965-24-1 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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