Methyl 2,4-dichlorobenzoate

C₈H₆Cl₂O₂CAS 35112-28-8205.03 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₈H₆Cl₂O₂
Molar mass: 205.03 g/mol
Exact mass: 203.9745 Da
Density: 1.572 g/mL (at 20 °C)
Melting point: 154–155 °C
Boiling point: 132 °C (at 15 Torr)
logP: 2.78Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

35112-28-8

SMILES

COC(=O)c1ccc(Cl)cc1Cl

InChIKey

VCRWILYAWSRHBN-UHFFFAOYSA-N

InChI

InChI=1S/C8H6Cl2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3

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

Names and synonyms

1 names

Benzoic acid, 2,4-dichloro-, methyl ester

Work with Methyl 2,4-dichlorobenzoate

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

2,4-Dichlorobenzoyl peroxide133-14-272 % similar Methyl 2-amino-4-chlorobenzoate5900-58-369 % similar Methyl 2-chlorobenzoate610-96-867 % similar Ethyl 2,4-dichlorobenzoate56882-52-165 % similar Methyl 5-chloro-2-methoxybenzoate33924-48-062 % similar Methyl 5-chloro-2-hydroxybenzoate4068-78-462 % similar Methyl 2-amino-5-chlorobenzoate5202-89-162 % similar Methyl 2-chloro-4-nitrobenzoate13324-11-359 % similar

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

Same formula

2,3-Dichlorophenylacetic acid10236-60-9 2,4-Dichlorophenylacetic acid19719-28-9 Methyl 2,3-dichlorobenzoate2905-54-6 Methyl 2,5-dichlorobenzoate2905-69-3 3,5-Dichlorobenzeneacetic acid51719-65-4 3,4-Dichlorophenylacetic acid5807-30-7 2,6-Dichlorophenylacetic acid6575-24-2

Elsewhere

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