chempirical

Methyl 4-chlorobenzoate

C8H7ClO2CAS 1126-46-1170.59 g/mol

Open in Covalent MOL file
OOCl
Aryl halideEster

Properties

Molecular formula
C8H7ClO2
Molar mass
170.59 g/mol
Exact mass
170.0135 Da
Melting point
43.5 °C
Boiling point
113–115 °C (at 20 Torr)
logP
2.13Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
1126-46-1
SMILES
COC(=O)c1ccc(Cl)cc1
InChIKey
LXNFVVDCCWUUKC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3

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Names and synonyms

10 names
  • Benzoic acid, 4-chloro-, methyl ester
  • Benzoic acid, p-chloro-, methyl ester
  • Methyl p-chlorobenzoate
  • p-Chlorobenzoic acid methyl ester
  • 4-Chlorobenzoic acid methyl ester
  • 4-Carbomethoxyphenyl chloride
  • NSC 8366
  • 4-(Methoxycarbonyl)chlorobenzene
  • 5-Chloro-2-benzoic acid methyl ester
  • 4-Chlorophenylcarboxylic acid methyl ester

Work with Methyl 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

Dimethyl terephthalate120-61-675 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-567 % similar P-Chlorobenzoyl peroxide94-17-767 % similar m-Chlorobenzoic acid methyl ester2905-65-965 % similar Methyl 4-(chlorocarbonyl)benzoate7377-26-663 % similar Methyl P-toluate99-75-262 % similar Methyl benzoate93-58-361 % similar Methyl anisate121-98-260 % similar

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

Same formula

4-Methoxybenzoyl chloride100-07-2 4-Chloro-3-methoxybenzaldehyde13726-16-4 5′-Chloro-2′-hydroxyacetophenone1450-74-4 4-(Chloromethyl)benzoic acid1642-81-5 3-Methoxybenzoyl chloride1711-05-3 (3-Chlorophenyl)acetic acid1878-65-5 (4-Chlorophenyl)acetic acid1878-66-6 Piperonyl chloride20850-43-5

Elsewhere

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