4,6-Dichloro-2-methyl-nicotinic acid ethyl ester

C₉H₉Cl₂NO₂CAS 686279-09-4234.08 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₉H₉Cl₂NO₂
Molar mass: 234.08 g/mol
Exact mass: 233.0010 Da
logP: 2.87Crippen estimate
Polar surface area: 39.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

686279-09-4

SMILES

CCOC(=O)C1=C(N=C(C=C1Cl)Cl)C

InChIKey

LNIMLSAAPISOEC-UHFFFAOYSA-N

InChI

InChI=1S/C9H9Cl2NO2/c1-3-14-9(13)8-5(2)12-7(11)4-6(8)10/h4H,3H2,1-2H3

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Names and synonyms

1 names

Ethyl 4,6-dichloro-2-methylnicotinate

Work with 4,6-Dichloro-2-methyl-nicotinic acid ethyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 4,6-dichloropyridazine-3-carboxylate679406-03-257 % similar Ethyl 4,6-dichloropyridine-3-carboxylate40296-46-656 % similar Ethyl 4-chloro-6-methyl-2-(methylthio)pyrimidine-5-carboxylate583878-42-651 % similar Ethyl 2-chloro-4-methylpyrimidine-5-carboxylate188781-08-049 % similar Ethyl 6-chloropicolinate21190-89-649 % similar Ethyl o-chlorobenzoate7335-25-348 % similar Ethyl 2,4-dimethylnicotinate37669-78-647 % similar Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate7238-62-247 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dichloro-D-phenylalanine114872-98-9 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid117391-57-8 3,4-Dichloro-D-phenylalanine52794-98-6 3,4-Dichloro-L-phenylalanine52794-99-7 Ethyl 2,4-dichloro-6-methylpyridine-3-carboxylate86129-63-7

Elsewhere

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