Methyl 3-chloro-4-methylbenzoate

C9H9ClO2CAS 56525-63-4184.62 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

Warning
Irritant (GHS07)

Aggregated from 5 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
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

Weigh it out

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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-p-anisate37908-98-865 % similar Methyl 3-chloro-4-hydroxybenzoate3964-57-665 % similar Methyl 4-amino-3-chlorobenzoate84228-44-465 % similar Methyl 3-iodo-4-methylbenzoate90347-66-364 % similar Methyl 3-bromo-4-methylbenzoate104901-43-162 % 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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