Methyl 3-bromo-2-fluorobenzoate

C₈H₆BrFO₂CAS 206551-41-9233.04 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₈H₆BrFO₂
Molar mass: 233.04 g/mol
Exact mass: 231.9535 Da
logP: 2.37Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed20% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation60% of notifiers

Aggregated from 5 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

206551-41-9

SMILES

COC(=O)c1cccc(Br)c1F

InChIKey

ZWOFHFOFKBYRHV-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrFO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,1H3

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Names and synonyms

1 names

Benzoic acid, 3-bromo-2-fluoro-, methyl ester

Work with Methyl 3-bromo-2-fluorobenzoate

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

Methyl 3-amino-2-fluorobenzoate1195768-18-367 % similar Methyl 2-fluoro-3-methylbenzoate586374-04-167 % similar Methyl 2-bromobenzoate610-94-667 % similar Methyl 3-bromo-2-hydroxybenzoate28165-45-964 % similar 3-Bromo-2-methyl-benzoic acid methyl ester99548-54-664 % similar Methyl 3-bromo-2-(bromomethyl)benzoate337536-14-859 % similar 1-(3-Bromo-2-fluorophenyl)ethanone161957-61-558 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-957 % 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 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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