chempirical

Methyl 4-(chlorocarbonyl)benzoate

C9H7ClO3CAS 7377-26-6198.60 g/mol

Open in Covalent MOL file
OOOCl
Acyl halideEster

Properties

Molecular formula
C9H7ClO3
Molar mass
198.60 g/mol
Exact mass
198.0084 Da
Melting point
130 °C
Boiling point
135–170 °C (at 12 Torr)
logP
1.85Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
7377-26-6
SMILES
COC(=O)c1ccc(C(=O)Cl)cc1
InChIKey
CVXXHXPNTZBZEL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3

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Names and synonyms

23 names · show all
  • Benzoic acid, 4-(chlorocarbonyl)-, methyl ester
  • Benzoic acid, p-(chloroformyl)-, methyl ester
  • p-(Carbomethoxy)benzoyl chloride
  • 4-(Carbomethoxy)benzoyl chloride
  • Terephthaloyl chloride methyl ester
  • p-(Methoxycarbonyl)benzoyl chloride
  • 4-(Methoxycarbonyl)benzoyl chloride
  • Methyl p-(chlorocarbonyl)benzoate
  • Methyl 4-(chloroformyl)benzoate
  • Methyl p-(chloroformyl)benzoate
  • Terephthalic acid chloride monomethyl ester
  • Methyl terephthaloyl chloride
  • Terephthalic acid monomethyl ester chloride
  • Methyl terephthalyl chloride
  • Monomethyl terephthaloyl chloride
  • Methyl terephthalic chloride
  • Monomethyl terephthalate acid chloride
  • 1-(Chloroformyl)-4-(methoxycarbonyl)benzene
  • Methyl 4-carboxybenzoyl chloride
  • 4-Chlorocarbonylbenzoic acid methyl ester
  • Methyl 4-(chlorocarbonyl)benzote
  • Methyl 4-(carbonochloridoyl)benzoate
  • 4-(Chloroformyl)benzoic acid methyl ester

Work with Methyl 4-(chlorocarbonyl)benzoate

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 terephthalate120-61-672 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-564 % similar Methyl 4-chlorobenzoate1126-46-163 % similar Terephthaloyl chloride100-20-960 % similar Methyl P-toluate99-75-260 % similar Methyl benzoate93-58-359 % similar 4-Methoxybenzoyl chloride100-07-258 % similar Methyl anisate121-98-258 % similar

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

Same formula

O-Formyl-D-mandeloyl chloride29169-64-0 Acetylsalicyloyl chloride5538-51-2

Elsewhere

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