4-methyl-6-(trifluoromethyl)pyrimidin-2-ol

• ChemBase ID: 34376
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: c1c(nc(nc1C)O)C(F)(F)F
• Canonical SMILES: Cc1nc(O)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c1-3-2-4(6(7,8)9)11-5(12)10-3/h2H,1H3,(H,10,11,12)
• InChIKey: JOJJVSVFFPOKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(trifluoromethyl)pyrimidin-2-ol
• IUPAC Traditional name: 4-methyl-6-(trifluoromethyl)pyrimidin-2-ol
• Synonyms: 4-Methyl-6-(trifluoromethyl)pyrimidin-2-ol; 4-methyl-6-(trifluoromethyl)-2-pyrimidinol

Database IDs

• CAS Number: 91606-60-9
• MDL Number: MFCD06617941
• PubChem SID: 160997683
• PubChem CID: 4913130

CALCULATED PROPERTIES

• Acid pKa: 12.833213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.820025
• LogD (pH = 7.4): 1.8200235
• Log P: 1.8200251
• Molar Refractivity: 34.8424 cm^3
• Polarizability: 12.42048 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.775

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%