2-chloro-4-methylpyridin-3-ol

• ChemBase ID: 246263
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: c1(c(c(ccn1)C)O)Cl
• Canonical SMILES: Cc1ccnc(c1O)Cl
• InChI: InChI=1S/C6H6ClNO/c1-4-2-3-8-6(7)5(4)9/h2-3,9H,1H3
• InChIKey: KLEQEGMDNINOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylpyridin-3-ol
• IUPAC Traditional name: 2-chloro-4-methylpyridin-3-ol
• Synonyms: 2-chloro-4-methylpyridin-3-ol

Database IDs

• CAS Number: 884494-70-6
• MDL Number: MFCD04112564
• PubChem SID: 164302173
• PubChem CID: 40425122

CALCULATED PROPERTIES

• Acid pKa: 7.6852593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7864362
• LogD (pH = 7.4): 1.6127048
• Log P: 1.7896513
• Molar Refractivity: 36.7893 cm^3
• Polarizability: 13.782243 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%; 95+%