Methyl 3-chloro-4-methylbenzoate

C₉H₉ClO₂CAS 56525-63-4184.62 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₉H₉ClO₂
Molar mass: 184.62 g/mol
Exact mass: 184.0291 Da
logP: 2.44Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

56525-63-4

SMILES

CC1=C(C=C(C=C1)C(=O)OC)Cl

InChIKey

KTFQDZCNPGFKAH-UHFFFAOYSA-N

InChI

InChI=1S/C9H9ClO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3

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Work with Methyl 3-chloro-4-methylbenzoate

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

4-Chloro-3-methylbenzoic acid methyl ester91367-05-479 % similar Methyl 3,4-dichlorobenzoate2905-68-273 % similar Methyl 3,4-dimethylbenzoate38404-42-170 % similar Methyl 3-chloro-4-methoxybenzoate37908-98-865 % similar Methyl 3-chloro-4-hydroxybenzoate3964-57-665 % similar Methyl 3-bromo-4-methylbenzoate104901-43-162 % similar Methyl 3-amino-4-methylbenzoate18595-18-162 % similar Methyl 3-methoxy-4-methylbenzoate3556-83-062 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl m-chlorobenzoate1128-76-3 2-Phenoxypropanoyl chloride122-35-0 Phenylmethyl 2-chloroacetate140-18-1 4-Ethoxybenzoyl chloride16331-46-7 3-(2-Chlorophenyl)propionic acid1643-28-3 Benzyloxyacetyl chloride19810-31-2 3-(4-Chlorophenyl)propanoic acid2019-34-3 3-(3-Chlorophenyl)propanoic acid21640-48-2

Elsewhere

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