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

• ChemBase ID: 94649
• Molecular Formular: C10H8ClF3N2O2
• Molecular Mass: 280.6309296
• Monoisotopic Mass: 280.02263985
• SMILES: n1c(c(cnc1Cl)C(=O)OCC1CC1)C(F)(F)F
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)OCC1CC1
• InChI: InChI=1S/C10H8ClF3N2O2/c11-9-15-3-6(7(16-9)10(12,13)14)8(17)18-4-5-1-2-5/h3,5H,1-2,4H2
• InChIKey: VAQJVLCEIMTYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropylmethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: cyclopropylmethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: 2-Chloro-5-[(cyclopropylmethoxy)carbonyl]-4-(trifluoromethyl)pyrimidine; Cyclopropylmethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate 97%; cyclopropylmethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 175137-31-2
• MDL Number: MFCD00068151
• PubChem SID: 162081303
• PubChem CID: 2736744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.006039
• LogD (pH = 7.4): 3.006039
• Log P: 3.006039
• Molar Refractivity: 57.7899 cm^3
• Polarizability: 21.29207 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110°C/0.5mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%