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

• ChemBase ID: 50713
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: c1(c(c(CO)ccn1)Cl)Cl
• Canonical SMILES: OCc1ccnc(c1Cl)Cl
• InChI: InChI=1S/C6H5Cl2NO/c7-5-4(3-10)1-2-9-6(5)8/h1-2,10H,3H2
• InChIKey: YGXNHZDMSWZUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 329794-25-4
• MDL Number: MFCD14581635
• PubChem SID: 162055476
• PubChem CID: 18506935

CALCULATED PROPERTIES

• Acid pKa: 14.433777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4164897
• LogD (pH = 7.4): 1.4164901
• Log P: 1.4164902
• Molar Refractivity: 41.3879 cm^3
• Polarizability: 15.836037 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%