chempirical

Methyl 4-chlorobenzeneacetate

C9H9ClO2CAS 52449-43-1184.62 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
Boiling point
102–103 °C (at NaN Torr)
logP
2.06Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
52449-43-1
SMILES
COC(=O)Cc1ccc(Cl)cc1
InChIKey
WWIYGBWRUXQDND-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3

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Names and synonyms

6 names
  • Benzeneacetic acid, 4-chloro-, methyl ester
  • Acetic acid, (p-chlorophenyl)-, methyl ester
  • Methyl (4-chlorophenyl)acetate
  • Methyl (p-chlorophenyl)acetate
  • (4-Chlorophenyl)acetic acid methyl ester
  • Methyl 2-(4-chlorophenyl)acetate

Work with Methyl 4-chlorobenzeneacetate

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

p-Tolylacetic acid methyl ester23786-13-266 % similar p-Chlorophenylacetic acid ethyl ester14062-24-965 % similar Methyl phenylacetate101-41-765 % similar Methyl (4-hydroxyphenyl)acetate14199-15-664 % similar Methyl 4-methoxybenzeneacetate23786-14-364 % similar Methyl (4-bromophenyl)acetate41841-16-164 % similar Methyl 4-pyridineacetate29800-89-361 % similar Methyl P-tert-butylphenylacetate3549-23-360 % 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-(3-Chlorophenyl)propanoic acid21640-48-2 2-Chloro-1-(4-methoxyphenyl)ethanone2196-99-8 2-(4-Chlorophenyl)-1,3-dioxolane2403-54-5 1-[3-(Chloromethyl)-4-hydroxyphenyl]ethanone24085-05-0

Elsewhere

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