Methyl 2,5-dichlorobenzoate

C₈H₆Cl₂O₂CAS 2905-69-3205.03 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
Melting point: 37–40 °C
logP: 2.78Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H336 May cause drowsiness or dizzinessSpecific target organ toxicity, single exposure; Narcotic effects
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 607-706-00-3), via PubChem.

Precautionary statements

P261, P264, P270, P271, P273, P301+P317, P304+P340, P319, P330, P391, P403+P233, P405, P501

Identifiers

CAS number

2905-69-3

SMILES

COC(=O)c1cc(Cl)ccc1Cl

InChIKey

SPJQBGGHUDNAIC-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 2,5-dichloro-, methyl ester
2,5-Dichlorobenzoic acid methyl ester

Work with Methyl 2,5-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

Methyl 2,4-dichlorobenzoate35112-28-876 % similar Methyl 2-bromo-5-chlorobenzoate27007-53-067 % similar Methyl 5-chloro-2-methoxybenzoate33924-48-067 % similar Methyl 5-chloro-2-hydroxybenzoate4068-78-467 % similar Methyl-5-amino-2-chlorobenzoate42122-75-867 % similar Methyl 2-amino-5-chlorobenzoate5202-89-167 % similar Methyl 2-chlorobenzoate610-96-867 % similar Ethyl 2,5-dichlorobenzoate35112-27-765 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dichlorophenylacetic acid10236-60-9 Methyl 2,6-dichlorobenzoate14920-87-7 2,4-Dichlorophenylacetic acid19719-28-9 Methyl 2,3-dichlorobenzoate2905-54-6 3,5-Dichlorobenzoic acid methyl ester2905-67-1 Methyl 3,4-dichlorobenzoate2905-68-2 5-Chloro-2-methoxybenzoyl chloride29568-33-0 3',5'-Dichloro-2'-hydroxyacetophenone3321-92-4

Elsewhere

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