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

• ChemBase ID: 54459
• Molecular Formular: C6H3F3INO
• Molecular Mass: 288.9937996
• Monoisotopic Mass: 288.92114638
• SMILES: c1(cnc(c(c1)I)O)C(F)(F)F
• Canonical SMILES: Oc1ncc(cc1I)C(F)(F)F
• InChI: InChI=1S/C6H3F3INO/c7-6(8,9)3-1-4(10)5(12)11-2-3/h1-2H,(H,11,12)
• InChIKey: WXQOUIYEDNDHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 300851-88-1
• MDL Number: MFCD02691200
• PubChem SID: 162059222
• PubChem CID: 46315209

CALCULATED PROPERTIES

• Acid pKa: 9.982776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8532438
• LogD (pH = 7.4): 2.8521402
• Log P: 2.8532586
• Molar Refractivity: 45.5317 cm^3
• Polarizability: 17.09924 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H3F3INO

DETAILS

Sigma Aldrich - ADE000145

Other Notes
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