4-Bromo-2-chlorobenzoic acid methyl ester

C₈H₆BrClO₂CAS 185312-82-7249.49 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₈H₆BrClO₂
Molar mass: 249.49 g/mol
Exact mass: 247.9240 Da
logP: 2.89Crippen 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 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

185312-82-7

SMILES

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

InChIKey

JSNXIWYWUKTWAX-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrClO2/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-chlorobenzoate

Work with 4-Bromo-2-chlorobenzoic 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 2,4-dichlorobenzoate35112-28-867 % similar Methyl 2-amino-4-bromobenzoate135484-83-265 % similar Benzoic acid,4-bromo-2-methyl-,methyl ester99548-55-765 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-463 % similar 4-Bromo-2-fluoro-benzoic acid methyl ester179232-29-263 % similar Methyl 4-amino-2-chlorobenzoate46004-37-963 % similar Methyl 2-chloro-4-fluorobenzoate85953-29-363 % similar Methyl 2-chlorobenzoate610-96-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Alpha-Bromo-2-chlorobenzeneacetic acid141109-25-3 Methyl 2-bromo-5-chlorobenzoate27007-53-0 Alpha-Bromo-2-chlorobenzeneacetic acid29270-30-2 Alpha-bromo-4-chlorophenylacetic acid3381-73-5 2-Bromo-4-chlorophenylacetic acid52864-56-9 2-Bromo-5-methoxybenzoyl chloride56658-04-9 Methyl 2-bromo-4-chlorobenzoate57381-62-1 3'-Bromo-5'-chloro-2'-hydroxyacetophenone59443-15-1

Elsewhere

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