(4,6-dichloropyridin-3-yl)methanol

• ChemBase ID: 50715
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: c1c(c(cnc1Cl)CO)Cl
• Canonical SMILES: OCc1cnc(cc1Cl)Cl
• InChI: InChI=1S/C6H5Cl2NO/c7-5-1-6(8)9-2-4(5)3-10/h1-2,10H,3H2
• InChIKey: VDXWCRIARMBDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,6-dichloropyridin-3-yl)methanol
• IUPAC Traditional name: (4,6-dichloropyridin-3-yl)methanol
• Synonyms: (4,6-Dichloro-3-pyridinyl)methanol

Database IDs

• CAS Number: 73998-95-5
• MDL Number: MFCD04114262
• PubChem SID: 162055478
• PubChem CID: 2762727

CALCULATED PROPERTIES

• Acid pKa: 14.367976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4164894
• LogD (pH = 7.4): 1.4164901
• Log P: 1.4164902
• Molar Refractivity: 41.3879 cm^3
• Polarizability: 15.80105 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 83 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%