chempirical

m-Chlorobenzoic acid methyl ester

C8H7ClO2CAS 2905-65-9170.59 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
21 °C
Boiling point
231 °C
logP
2.13Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
2905-65-9
SMILES
COC(=O)c1cccc(Cl)c1
InChIKey
XRDRKVPNHIWTBX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3

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Names and synonyms

6 names
  • Benzoic acid, 3-chloro-, methyl ester
  • Benzoic acid, m-chloro-, methyl ester
  • Methyl m-chlorobenzoate
  • Methyl 3-chlorobenzoate
  • 3-Chlorobenzoic acid methyl ester
  • 3-(Methoxycarbonyl)phenyl chloride

Work with m-Chlorobenzoic 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl isophthalate1459-93-475 % similar Methyl m-fluorobenzoate455-68-564 % similar Methyl 3-bromobenzoate618-89-364 % similar Methyl m-toluate99-36-564 % similar Ethyl m-chlorobenzoate1128-76-363 % similar Methyl 3-hydroxybenzoate19438-10-962 % similar Methyl 3-aminobenzoate4518-10-962 % similar Methyl m-methoxybenzoate5368-81-062 % similar

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

Same formula

4-Methoxybenzoyl chloride100-07-2 Methyl 4-chlorobenzoate1126-46-1 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

Elsewhere

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