Methyl 2-bromo-6-chlorobenzoate

C8H6BrClO2CAS 685892-23-3249.49 g/mol

Open in Covalent MOL file
OOClBr
Aryl halideEster

Properties

Molecular formula
C8H6BrClO2
Molar mass
249.49 g/mol
Exact mass
247.9240 Da
logP
2.89Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
685892-23-3
SMILES
COC(=O)c1c(Cl)cccc1Br
InChIKey
XSNZTSBNXMQBRI-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrClO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3

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Names and synonyms

1 names
  • Benzoic acid, 2-bromo-6-chloro-, methyl ester

Work with Methyl 2-bromo-6-chlorobenzoate

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 2,6-dichlorobenzoate14920-87-777 % similar Methyl 2-bromo-6-methylbenzoate99548-56-866 % similar Methyl 2-chlorobenzoate610-96-857 % similar Methyl 2-bromobenzoate610-94-654 % similar Methyl 2,3-dichlorobenzoate2905-54-654 % similar 2-Bromo-6-chlorobenzoic acid93224-85-253 % similar Methyl 3-bromo-2-hydroxybenzoate28165-45-953 % similar Methyl 2-amino-3-chlorobenzoate77820-58-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Alpha-Bromo-2-chlorobenzeneacetic acid141109-25-3 4-Bromo-2-chlorobenzoic acid methyl ester185312-82-7 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

Elsewhere

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