6-chloro-4-methylpyridin-3-ol

• ChemBase ID: 89566
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: n1c(cc(c(c1)O)C)Cl
• Canonical SMILES: Clc1ncc(c(c1)C)O
• InChI: InChI=1S/C6H6ClNO/c1-4-2-6(7)8-3-5(4)9/h2-3,9H,1H3
• InChIKey: MEQPPYQIIPZDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methylpyridin-3-ol
• IUPAC Traditional name: 6-chloro-4-methylpyridin-3-ol
• Synonyms: 6-chloro-4-methylpyridin-3-ol; 6-Chloro-4-methylpyridin-3-ol; 2-Chloro-5-hydroxy-4-picoline; 2-Chloro-5-hydroxy-4-methylpyridine

Database IDs

• CAS Number: 1227502-89-7
• MDL Number: MFCD16610471
• PubChem SID: 162076441
• PubChem CID: 71299549

CALCULATED PROPERTIES

• Acid pKa: 8.670327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7892262
• LogD (pH = 7.4): 1.7673576
• Log P: 1.7896513
• Molar Refractivity: 36.7893 cm^3
• Polarizability: 13.757887 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.223

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%