Methyl 3-bromo-4-fluorobenzoate

C₈H₆BrFO₂CAS 82702-31-6233.04 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 swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

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

82702-31-6

SMILES

COC(=O)c1ccc(F)c(Br)c1

InChIKey

JVORYGNKYAXATM-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 3-bromo-4-fluoro-, methyl ester
3-Bromo-4-fluorobenzoic acid methyl ester
Methyl 4-fluoro-3-Bromobenzoate

Work with Methyl 3-bromo-4-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 3,4-difluorobenzoate369-25-571 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-267 % similar Methyl 3-bromo-4-methylbenzoate104901-43-165 % similar 3-Bromo-4-iodobenzoic acid methyl ester249647-24-365 % similar Methyl 3-bromo-4-(trifluoromethyl)benzoate455941-82-964 % similar Methyl 4-amino-3-bromobenzoate106896-49-563 % similar Methyl 3-bromo-4-hydroxybenzoate29415-97-263 % similar Methyl 3-bromo-4-methoxybenzoate35450-37-463 % 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 4-Bromo-2-fluoro-5-methylbenzoic acid415965-24-1 2-Bromo-4-fluorobenzeneacetic acid61150-59-2 Methyl 2-bromo-5-fluorobenzoate6942-39-8

Elsewhere

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