(3,4-dichloropyridin-2-yl)methanol

• ChemBase ID: 235962
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: c1(c(nccc1Cl)CO)Cl
• Canonical SMILES: OCc1nccc(c1Cl)Cl
• InChI: InChI=1S/C6H5Cl2NO/c7-4-1-2-9-5(3-10)6(4)8/h1-2,10H,3H2
• InChIKey: XFHVRZUGLAROJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dichloropyridin-2-yl)methanol
• IUPAC Traditional name: (3,4-dichloropyridin-2-yl)methanol
• Synonyms: (3,4-dichloropyridin-2-yl)methanol

Database IDs

• MDL Number: MFCD11045050
• PubChem SID: 164291872
• PubChem CID: 22117301

CALCULATED PROPERTIES

• Acid pKa: 13.849977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2776079
• LogD (pH = 7.4): 1.2777824
• Log P: 1.2777848
• Molar Refractivity: 39.8044 cm^3
• Polarizability: 15.78299 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.476

Product Information

• Purity: 95%