(3-chloropyridin-4-yl)methanol

• ChemBase ID: 59444
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: C(O)c1c(cncc1)Cl
• Canonical SMILES: OCc1ccncc1Cl
• InChI: InChI=1S/C6H6ClNO/c7-6-3-8-2-1-5(6)4-9/h1-3,9H,4H2
• InChIKey: ZBVHUTXSYWJSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropyridin-4-yl)methanol
• IUPAC Traditional name: (3-chloropyridin-4-yl)methanol
• Synonyms: (3-Chloropyridin-4-yl)methanol

Database IDs

• CAS Number: 79698-53-6
• MDL Number: MFCD09910243
• PubChem SID: 162064207
• PubChem CID: 12742466

CALCULATED PROPERTIES

• Acid pKa: 14.516452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.59026694
• LogD (pH = 7.4): 0.592243
• Log P: 0.5922683
• Molar Refractivity: 35.5218 cm^3
• Polarizability: 13.804323 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%