5-(trifluoromethyl)pyrimidin-2-ol

• ChemBase ID: 66221
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: c1(ncc(cn1)C(F)(F)F)O
• Canonical SMILES: FC(c1cnc(nc1)O)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-9-4(11)10-2-3/h1-2H,(H,9,10,11)
• InChIKey: KUAWDIFZEBBSPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyrimidin-2-ol
• IUPAC Traditional name: 5-(trifluoromethyl)pyrimidin-2-ol
• Synonyms: 2-Hydroxy-5-(trifluoromethyl)pyrimidine; 2-HYDROXY-5-TRIFLUOROMETHYLPYRIMIDINE

Database IDs

• CAS Number: 83767-80-0
• MDL Number: MFCD10696959
• PubChem SID: 162031960
• PubChem CID: 13317027

CALCULATED PROPERTIES

• Acid pKa: 12.880461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3028046
• LogD (pH = 7.4): 1.3028032
• Log P: 1.3028046
• Molar Refractivity: 30.6229 cm^3
• Polarizability: 10.737769 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%