4-chloro-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 54012
• Molecular Formular: C5H2ClF3N2
• Molecular Mass: 182.5309896
• Monoisotopic Mass: 181.98586041
• SMILES: n1c(nc(cc1)Cl)C(F)(F)F
• Canonical SMILES: FC(c1nccc(n1)Cl)(F)F
• InChI: InChI=1S/C5H2ClF3N2/c6-3-1-2-10-4(11-3)5(7,8)9/h1-2H
• InChIKey: OVEGSCLVOXWLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-Chloro-2-trifluoromethyl-pyrimidine; 4-Chloro-2-(trifluoromethyl)-1,3-diazine; 4-Chloro-2-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 1514-96-1
• MDL Number: MFCD06411632
• PubChem SID: 162058775
• PubChem CID: 15294369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4770198
• LogD (pH = 7.4): 2.4770198
• Log P: 2.4770198
• Molar Refractivity: 34.223 cm^3
• Polarizability: 12.065303 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%