4-chloro-5-nitro-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 801839
• Molecular Formular: C5HClF3N3O2
• Molecular Mass: 227.5285496
• Monoisotopic Mass: 226.97093863
• SMILES: c1(c(nc(nc1)C(F)(F)F)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C5HClF3N3O2/c6-3-2(12(13)14)1-10-4(11-3)5(7,8)9/h1H
• InChIKey: SCBGCCWLLHGGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-nitro-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-5-nitro-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-CHLORO-5-NITRO-2-(TRIFLUOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• Acid pKa: 19.78932
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4329126
• LogD (pH = 7.4): 2.4329126
• Log P: 2.4329126
• Molar Refractivity: 40.5435 cm^3
• Polarizability: 14.316308 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%