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

• ChemBase ID: 7848
• Molecular Formular: C13H8ClF3N2O2
• Molecular Mass: 316.6630296
• Monoisotopic Mass: 316.02263985
• SMILES: c1(nc(c(cn1)C(=O)OCc1ccccc1)C(F)(F)F)Cl
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)OCc1ccccc1
• 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
• InChIKey: RJHJVPJLOZDZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: Benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate; Benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate 97%

Database IDs

• CAS Number: 175137-29-8
• MDL Number: MFCD00068148
• PubChem SID: 160971155
• PubChem CID: 2735989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9499347
• LogD (pH = 7.4): 3.9499347
• Log P: 3.9499347
• Molar Refractivity: 70.4605 cm^3
• Polarizability: 25.881271 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%