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

• ChemBase ID: 66538
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: c1(nc(cc(n1)C(F)(F)F)Cl)C
• Canonical SMILES: Clc1nc(C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c1-3-11-4(6(8,9)10)2-5(7)12-3/h2H,1H3
• InChIKey: JYLBKMNTQSEPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5993-98-6
• MDL Number: MFCD03265399
• PubChem SID: 162032276
• PubChem CID: 19009749

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6777472
• LogD (pH = 7.4): 2.6777475
• Log P: 2.6777475
• Molar Refractivity: 38.8145 cm^3
• Polarizability: 13.749328 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%