(3-chloropyridin-2-yl)methanol

• ChemBase ID: 51797
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: c1(ncccc1Cl)CO
• Canonical SMILES: OCc1ncccc1Cl
• InChI: InChI=1S/C6H6ClNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2
• InChIKey: VCJIRTWLMWNXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropyridin-2-yl)methanol
• IUPAC Traditional name: (3-chloropyridin-2-yl)methanol
• Synonyms: (3-Chloropyridin-2-yl)methanol

Database IDs

• CAS Number: 60588-81-0
• MDL Number: MFCD11110226
• PubChem SID: 162056560
• PubChem CID: 10486967

CALCULATED PROPERTIES

• Acid pKa: 13.952119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6726079
• LogD (pH = 7.4): 0.6737258
• Log P: 0.6737402
• Molar Refractivity: 34.9996 cm^3
• Polarizability: 13.805846 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44 (lit) °C; 42-44°C(lit)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%