4-Chloro-3-methylbenzoic acid methyl ester

C9H9ClO2CAS 91367-05-4184.62 g/mol

Open in Covalent MOL file
OOCl
Aryl halideEster

Properties

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

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number
91367-05-4
SMILES
COC(=O)c1ccc(Cl)c(C)c1
InChIKey
QOTGNXMPQNGYDM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3

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Names and synonyms

3 names
  • Benzoic acid, 4-chloro-3-methyl-, methyl ester
  • m-Toluic acid, 4-chloro-, methyl ester
  • Methyl 4-chloro-3-methylbenzoate

Work with 4-Chloro-3-methylbenzoic 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 3-chloro-4-methylbenzoate56525-63-479 % similar Methyl 3,4-dichlorobenzoate2905-68-275 % similar Methyl 3,4-dimethylbenzoate38404-42-172 % similar Methyl 3-amino-4-chlorobenzoate40872-87-567 % similar Methyl 4-iodo-3-methylbenzoate5471-81-866 % similar Methyl 4-bromo-3-methylbenzoate148547-19-764 % similar Methyl 4-amino-3-methylbenzoate18595-14-764 % similar Methyl 3-chloro-p-anisate37908-98-862 % 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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