4-chloro-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 66852
• Molecular Formular: C5H2ClF3N2
• Molecular Mass: 182.5309896
• Monoisotopic Mass: 181.98586041
• SMILES: c1nc(cc(n1)C(F)(F)F)Cl
• Canonical SMILES: FC(c1ncnc(c1)Cl)(F)F
• InChI: InChI=1S/C5H2ClF3N2/c6-4-1-3(5(7,8)9)10-2-11-4/h1-2H
• InChIKey: TYSPDLZOMUDHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-Chloro-6-trifluoromethyl-pyrimidine; 4-Chloro-6-(trifluoromethyl)pyrimidine; 4-CHLORO-6-TRIFLUOROMETHYLPYRIMIDINE

Database IDs

• CAS Number: 37552-81-1
• MDL Number: MFCD04972771
• PubChem SID: 162032588
• PubChem CID: 11542881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1376562
• LogD (pH = 7.4): 2.1376562
• Log P: 2.1376562
• Molar Refractivity: 34.1901 cm^3
• Polarizability: 12.061804 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.45976

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%