phenyl(pyridin-4-yl)methanol

• ChemBase ID: 86181
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: n1ccc(cc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C12H11NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9,12,14H
• InChIKey: MYKGGGPMKINROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(pyridin-4-yl)methanol
• IUPAC Traditional name: phenyl(pyridin-4-yl)methanol
• Synonyms: phenyl(pyridin-4-yl)methanol; Phenyl(4-pyridyl)methanol

Database IDs

• CAS Number: 33974-27-5
• MDL Number: MFCD00277656
• PubChem SID: 162073297
• PubChem CID: 98305

CALCULATED PROPERTIES

• Acid pKa: 13.591724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6712441
• LogD (pH = 7.4): 1.7709868
• Log P: 1.7724638
• Molar Refractivity: 54.9998 cm^3
• Polarizability: 21.488039 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.955

Product Information

• Purity: 95%