Methyl 2-bromo-4-chlorobenzoate

C8H6BrClO2CAS 57381-62-1249.49 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

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
57381-62-1
SMILES
COC(=O)C1=C(C=C(C=C1)Cl)Br
InChIKey
BIFARHLBYAKSSN-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrClO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3

Weigh it out

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Work with Methyl 2-bromo-4-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

1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-267 % similar Methyl 2,4-dichlorobenzoate35112-28-867 % similar Methyl 2-amino-4-chlorobenzoate5900-58-365 % similar Methyl 2-bromo-4-methylbenzoate87808-49-965 % similar Methyl 2,5-dichlorobenzoate2905-69-362 % similar Methyl 2-bromobenzoate610-94-660 % similar 1-(2-Bromo-4-chlorophenyl)ethanone825-40-159 % similar Methyl 5-chloro-2-methoxybenzoate33924-48-059 % 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 3'-Bromo-5'-chloro-2'-hydroxyacetophenone59443-15-1

Elsewhere

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