chempirical

Methyl 2-chlorobenzoate

C8H7ClO2CAS 610-96-8170.59 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
Boiling point
99 °C (at 8.5 Torr)
logP
2.13Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
610-96-8
SMILES
COC(=O)c1ccccc1Cl
InChIKey
JAVRNIFMYIJXIE-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Benzoic acid, 2-chloro-, methyl ester
  • Benzoic acid, o-chloro-, methyl ester
  • Methyl o-chlorobenzoate
  • NSC 7320
  • 2-Chlorobenzoic acid methyl ester

Work with Methyl 2-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

Methyl 2,3-dichlorobenzoate2905-54-674 % similar Methyl 2-amino-3-chlorobenzoate77820-58-772 % similar Dimethyl phthalate131-11-370 % similar Methyl 2,5-dichlorobenzoate2905-69-367 % similar Methyl 2,4-dichlorobenzoate35112-28-867 % similar Ethyl o-chlorobenzoate7335-25-362 % similar Methyl 2-bromobenzoate610-94-659 % similar Methyl 2-methylbenzoate89-71-459 % 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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