5-iodo-3-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 52732
• Molecular Formular: C6H3F3INO
• Molecular Mass: 288.9937996
• Monoisotopic Mass: 288.92114638
• SMILES: c1(cnc(c(c1)C(F)(F)F)O)I
• Canonical SMILES: Ic1cnc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C6H3F3INO/c7-6(8,9)4-1-3(10)2-11-5(4)12/h1-2H,(H,11,12)
• InChIKey: ACMILMILHHLANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-3-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 5-iodo-3-(trifluoromethyl)pyridin-2-ol
• Synonyms: 5-Iodo-3-(trifluoromethyl)pyridin-2-ol

Database IDs

• CAS Number: 887707-23-5
• MDL Number: MFCD12024303
• PubChem SID: 162057495
• PubChem CID: 11522099

CALCULATED PROPERTIES

• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.634386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8532264
• LogD (pH = 7.4): 2.85077
• Log P: 2.8532586
• Molar Refractivity: 45.5317 cm^3
• Polarizability: 17.090084 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%