[4-(pyridin-4-yl)phenyl]methanol

• ChemBase ID: 77208
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: n1ccc(cc1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1ccncc1
• InChI: InChI=1S/C12H11NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-8,14H,9H2
• InChIKey: JTQRRRUVWBLIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyridin-4-yl)phenyl]methanol
• IUPAC Traditional name: [4-(pyridin-4-yl)phenyl]methanol
• Synonyms: (4-Pyridin-4-ylphenyl)methanol; 4-[4-(Hydroxymethyl)phenyl]pyridine 97%; (4-PYRID-4-YLPHENYL)METHANOL

Database IDs

• CAS Number: 217192-22-8
• MDL Number: MFCD04114576
• PubChem SID: 162042081
• PubChem CID: 2795556

CALCULATED PROPERTIES

• Acid pKa: 14.990109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5131792
• LogD (pH = 7.4): 1.6336067
• Log P: 1.6354489
• Molar Refractivity: 55.8532 cm^3
• Polarizability: 22.905584 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172.6-175.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%