Methyl 2-bromo-5-fluorobenzoate

C₈H₆BrFO₂CAS 6942-39-8233.04 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

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

6942-39-8

SMILES

COC(=O)c1cc(F)ccc1Br

InChIKey

FCMQMRAFVRTHCR-UHFFFAOYSA-N

InChI

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

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Names and synonyms

4 names

Benzoic acid, 2-bromo-5-fluoro-, methyl ester
NSC 57466
2-Bromo-5-fluorobenzoic acid methyl ester
Methyl 6-bromo-3-fluorobenzoate

Work with Methyl 2-bromo-5-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 2,5-dibromobenzoate57381-43-867 % similar Methyl 2-bromo-5-methylbenzoate90971-88-365 % similar Methyl 2-bromo-5-chlorobenzoate27007-53-063 % similar Methyl 2-amino-5-fluorobenzoate319-24-463 % similar Methyl 2-bromo-5-methoxybenzoate35450-36-363 % similar Methyl 5-fluoro-2-hydroxybenzoate391-92-463 % similar Methyl 2,4-difluorobenzoate106614-28-262 % similar Methyl 2-bromo-4,5-difluorobenzoate878207-28-462 % 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 2-(2-Bromo-5-fluorophenyl)acetic acid739336-26-6

Elsewhere

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