2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-ol

• ChemBase ID: 272003
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: C(C(c1cnccc1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)6(12)5-2-1-3-11-4-5/h1-4,6,12H
• InChIKey: LHXKPHQPUHHFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyridin-3-yl)ethanol
• Synonyms: 2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-ol; 2,2,2-Trifluoro-1-(pyridin-3-yl)ethanol

Database IDs

• CAS Number: 138624-99-4
• MDL Number: MFCD16067922
• PubChem SID: 164327913
• PubChem CID: 11217557

CALCULATED PROPERTIES

• Acid pKa: 10.524986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9522239
• LogD (pH = 7.4): 1.0020723
• Log P: 1.0030869
• Molar Refractivity: 35.8373 cm^3
• Polarizability: 13.234892 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.38

Product Information

• Purity: 95%; 95+%