(2,4-dichloro-6-methylpyridin-3-yl)methanol

• ChemBase ID: 263266
• Molecular Formular: C7H7Cl2NO
• Molecular Mass: 192.04258
• Monoisotopic Mass: 190.99046921
• SMILES: c1(c(c(cc(n1)C)Cl)CO)Cl
• Canonical SMILES: OCc1c(Cl)cc(nc1Cl)C
• InChI: InChI=1S/C7H7Cl2NO/c1-4-2-6(8)5(3-11)7(9)10-4/h2,11H,3H2,1H3
• InChIKey: YYRIQTLBJWWQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichloro-6-methylpyridin-3-yl)methanol
• IUPAC Traditional name: (2,4-dichloro-6-methylpyridin-3-yl)methanol
• Synonyms: (2,4-dichloro-6-methylpyridin-3-yl)methanol

Database IDs

• CAS Number: 374800-25-6
• MDL Number: MFCD08236805
• PubChem SID: 164319176
• PubChem CID: 9267100

CALCULATED PROPERTIES

• Acid pKa: 14.192363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5478544
• LogD (pH = 7.4): 1.5478601
• Log P: 1.5478603
• Molar Refractivity: 45.9794 cm^3
• Polarizability: 17.554094 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%; 98%