5-chloro-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 292264
• Molecular Formular: C5H2ClF3N2
• Molecular Mass: 182.5309896
• Monoisotopic Mass: 181.98586041
• SMILES: FC(F)(F)c1c(Cl)cncn1
• Canonical SMILES: Clc1cncnc1C(F)(F)F
• InChI: InChI=1S/C5H2ClF3N2/c6-3-1-10-2-11-4(3)5(7,8)9/h1-2H
• InChIKey: WFWGCIMUOLNTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 5-chloro-4-(trifluoromethyl)pyrimidine
• Synonyms: 5-Chloro-4-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 1260773-71-4
• PubChem SID: 180677795
• PubChem CID: 70701094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9174775
• LogD (pH = 7.4): 1.9174789
• Log P: 1.9174789
• Molar Refractivity: 33.1288 cm^3
• Polarizability: 12.044204 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%