2-chloro-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 249045
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: C(c1nc(nc(c1)C)Cl)(F)(F)F
• Canonical SMILES: Cc1nc(Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c1-3-2-4(6(8,9)10)12-5(7)11-3/h2H,1H3
• InChIKey: MHJYYMZHEQUQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-methyl-6-(trifluoromethyl)pyrimidine
• Synonyms: 2-chloro-4-methyl-6-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 241164-09-0
• MDL Number: MFCD08690753
• PubChem SID: 164304955
• PubChem CID: 19846662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3533547
• LogD (pH = 7.4): 2.3533547
• Log P: 2.3533547
• Molar Refractivity: 38.4141 cm^3
• Polarizability: 13.799903 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.863

Product Information

• Purity: 95%; 95+%; 97%