chempirical

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

C13H7Cl2F3N2O2CAS 175137-30-1351.11 g/mol

Open in Covalent MOL file
OOClNClNFFF
Alkyl halideAryl halideEster

Properties

Molecular formula
C13H7Cl2F3N2O2
Molar mass
351.11 g/mol
Exact mass
349.9837 Da
logP
4.16Crippen estimate
Polar surface area
52.1 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
175137-30-1
SMILES
O=C(OCc1ccc(Cl)cc1)c1cnc(Cl)nc1C(F)(F)F
InChIKey
HSBJECAMXXWHKG-UHFFFAOYSA-N
InChI
InChI=1S/C13H7Cl2F3N2O2/c14-8-3-1-7(2-4-8)6-22-11(21)9-5-19-12(15)20-10(9)13(16,17)18/h1-5H,6H2

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Names and synonyms

2 names
  • (4-Chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate
  • 5-Pyrimidinecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, (4-chlorophenyl)methyl ester

Work with 4-Chlorobenzyl 2-chloro-4-(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

Benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate175137-29-881 % similar (4-Chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)-5-pyrimidinecarboxylate175137-33-475 % similar Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate187035-79-665 % similar Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate175137-27-659 % similar 2-Chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride154934-99-351 % similar Ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate112055-36-442 % similar Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate720-01-441 % similar Ethyl 2,4-dichloro-5-pyrimidinecarboxylate51940-64-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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