Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate

C₈H₆ClF₃N₂O₂CAS 720-01-4254.59 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ester

Properties

Molecular formula: C₈H₆ClF₃N₂O₂
Molar mass: 254.59 g/mol
Exact mass: 254.0070 Da
logP: 2.33Crippen estimate
Polar surface area: 52.1 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled25% of notifiers
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 4 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

720-01-4

SMILES

CCOC(=O)C1=CN=C(N=C1Cl)C(F)(F)F

InChIKey

DSULCDCBENGHAX-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9/h3H,2H2,1H3

Weigh it out

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

Work with Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-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 2,4-dichloro-5-pyrimidinecarboxylate51940-64-867 % similar Ethyl 4-chloro-2-methylpyrimidine-5-carboxylate2134-36-364 % similar Ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate304693-64-961 % similar 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester5909-24-060 % similar Ethyl 2-chloro-5-fluoro-3-pyridinecarboxylate139911-30-153 % similar Ethyl 2-oxo-6-(trifluoromethyl)-1,2-dihydropyrimidine-5-carboxylate154934-97-153 % similar Ethyl 4-hydroxy-2-(trifluoromethyl)pyrimidine-5-carboxylate343-67-953 % similar Ethyl 2-chloro-4-methylpyrimidine-5-carboxylate188781-08-052 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate187035-79-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook