Methyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

C₈H₅ClF₃NO₂CAS 655235-65-7239.58 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ester

Properties

Molecular formula: C₈H₅ClF₃NO₂
Molar mass: 239.58 g/mol
Exact mass: 238.9961 Da
logP: 2.54Crippen estimate
Polar surface area: 39.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% 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 the 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

655235-65-7

SMILES

COC(=O)C1=C(C=C(C=N1)C(F)(F)F)Cl

InChIKey

IBDYTWWXSCCQRL-UHFFFAOYSA-N

InChI

InChI=1S/C8H5ClF3NO2/c1-15-7(14)6-5(9)2-4(3-13-6)8(10,11)12/h2-3H,1H3

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Names and synonyms

1 names

2-Pyridinecarboxylic acid,3-chloro-5-(trifluoromethyl)-,methyl ester

Work with Methyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

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 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate128073-16-570 % similar 5-Bromo-3-chloro-2-pyridinecarboxylic acid methyl ester1214336-41-060 % similar 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid80194-68-960 % similar 3-Chloro-2-methoxy-5-(trifluoromethyl)pyridine175136-17-153 % similar 3-Chloro-5-(trifluoromethyl)-2-pyridinecarbothioamide175277-46-053 % similar Methyl 3,5-bis(trifluoromethyl)benzoate26107-80-250 % similar 4,6-Dichloropyridazine-3-carboxylic acid methyl ester372118-01-950 % similar Methyl 3-(trifluoromethyl)benzoate2557-13-349 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Nitro-4-(trifluoromethyl)benzyl chloride225656-59-7

Elsewhere

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