(4-chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 94365
• Molecular Formular: C13H7Cl2F3N2O2
• Molecular Mass: 351.1080896
• Monoisotopic Mass: 349.98366749
• SMILES: n1c(ncc(c1C(F)(F)F)C(=O)OCc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)COC(=O)c1cnc(nc1C(F)(F)F)Cl
• 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
• InChIKey: HSBJECAMXXWHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: (4-chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: 4-Chlorobenzyl-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate 97%

Database IDs

• CAS Number: 175137-30-1
• MDL Number: MFCD00068150
• PubChem SID: 162081019
• PubChem CID: 2736469

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5539794
• LogD (pH = 7.4): 4.5539794
• Log P: 4.5539794
• Molar Refractivity: 75.2653 cm^3
• Polarizability: 27.867762 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: Irritant