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

• Catalog: OFC175137298
• CAS: 175137-29-8
• Category: Fluorinated Pyrimidines
• Synonyms: 5-Pyrimidinecarboxylicacid,2-chloro-4-(trifluoromethyl)-,phenylmethyl ester
• MDL Number: MFCD00068148

• IUPAC Name: benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 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
• InChI Key: RJHJVPJLOZDZSJ-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)C2=CN=C(N=C2C(F)(F)F)Cl
• EC Number: 671-976-9

• Molecular Formula: C13H8ClF3N2O2
• Molecular Weight: 316.66
• Melting Point: 45-47 °C

• XLogP3-AA: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 316.0226397 g/mol
• Monoisotopic Mass: 316.0226397 g/mol
• Topological Polar Surface Area: 52.1Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 362