(4-chloropyridin-3-yl)methanol

• ChemBase ID: 59442
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: C(O)c1cnccc1Cl
• Canonical SMILES: OCc1cnccc1Cl
• InChI: InChI=1S/C6H6ClNO/c7-6-1-2-8-3-5(6)4-9/h1-3,9H,4H2
• InChIKey: FYKNUGKDTZRYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloropyridin-3-yl)methanol
• IUPAC Traditional name: (4-chloropyridin-3-yl)methanol
• Synonyms: (4-Chloro-3-pyridinyl)methanol; (4-Chloropyridin-3-yl)methanol; 4-Chloro-3-(hydroxymethyl)pyridine

Database IDs

• CAS Number: 189449-41-0
• MDL Number: MFCD09743993
• PubChem SID: 162064205
• PubChem CID: 435084

CALCULATED PROPERTIES

• Acid pKa: 14.399826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58599585
• LogD (pH = 7.4): 0.5921886
• Log P: 0.5922683
• Molar Refractivity: 35.5218 cm^3
• Polarizability: 13.793148 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%