Methyl 3,4-dichlorobenzoate

C₈H₆Cl₂O₂CAS 2905-68-2205.03 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
logP: 2.78Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2905-68-2

SMILES

COC(=O)C1=CC(=C(C=C1)Cl)Cl

InChIKey

WICGATIORFSOJL-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Benzoic acid, 3,4-dichloro-, methyl ester

Work with Methyl 3,4-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

4-Chloro-3-methylbenzoic acid methyl ester91367-05-475 % similar Methyl 3-chloro-4-methylbenzoate56525-63-473 % similar Methyl 3-chloro-4-methoxybenzoate37908-98-871 % similar Methyl 3-chloro-4-hydroxybenzoate3964-57-671 % similar Methyl 3-amino-4-chlorobenzoate40872-87-571 % similar Methyl 4-amino-3-chlorobenzoate84228-44-471 % similar 1-Methyl 4-borono-3-chlorobenzoate603122-80-165 % similar Dimethyl isophthalate1459-93-463 % 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 2,5-dichlorobenzoate2905-69-3 5-Chloro-2-methoxybenzoyl chloride29568-33-0 3',5'-Dichloro-2'-hydroxyacetophenone3321-92-4

Elsewhere

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