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

C₁₃H₈ClF₃N₂O₂CAS 175137-29-8316.66 g/mol

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Alkyl halide Aryl halide Ester

Properties

Molecular formula: C₁₃H₈ClF₃N₂O₂
Molar mass: 316.66 g/mol
Exact mass: 316.0226 Da
logP: 3.51Crippen estimate
Polar surface area: 52.1 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175137-29-8

SMILES

O=C(OCc1ccccc1)c1cnc(Cl)nc1C(F)(F)F

InChIKey

RJHJVPJLOZDZSJ-UHFFFAOYSA-N

InChI

InChI=1S/C13H8ClF3N2O2/c14-12-18-6-9(10(19-12)13(15,16)17)11(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2

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Names and synonyms

3 names

Phenylmethyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate
5-Pyrimidinecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, phenylmethyl ester
Benzyl 2-chloro-4-trifluoromethylpyrimidine-5-carboxylate

Work with Benzyl 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

4-Chlorobenzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate175137-30-181 % similar Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate187035-79-667 % similar (4-Chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)-5-pyrimidinecarboxylate175137-33-461 % similar Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate175137-27-660 % similar 2-Chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride154934-99-352 % similar Benzyl phthalate523-31-950 % similar Benzyl salicylate118-58-144 % similar Benzyl anthranilate82185-41-944 % similar

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

Elsewhere

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