4-Bromo-2-fluoro-benzoic acid methyl ester

C₈H₆BrFO₂CAS 179232-29-2233.04 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+H312+H332 Harmful if swallowed, in contact with skin or if inhaled88.2% of notifiers
H302 Harmful if swallowed91.2% of notifiers
H312 Harmful in contact with skin91.2% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled88.2% of notifiers
H335 May cause respiratory irritation97.1% of notifiers

Aggregated from 34 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

179232-29-2

SMILES

COC(=O)C1=C(C=C(C=C1)Br)F

InChIKey

DLILIUSWDLJMCE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Methyl 4-bromo-2-fluorobenzoate

Work with 4-Bromo-2-fluoro-benzoic acid methyl ester

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-fluoro-4-hydroxybenzoate197507-22-568 % similar Methyl 2,4-difluorobenzoate106614-28-267 % similar Dimethyl 2-fluoroterephthalate5292-47-767 % similar Methyl 2-amino-4-bromobenzoate135484-83-265 % similar Methyl 4-bromo-2,6-difluorobenzoate773134-11-564 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-463 % similar 4-Bromo-2-chlorobenzoic acid methyl ester185312-82-763 % similar Methyl 2-amino-5-bromobenzoate52727-57-863 % 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 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 Methyl 3-bromo-4-fluorobenzoate82702-31-6

Elsewhere

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