2-chloro-6-(hydroxymethyl)pyridin-3-ol

• ChemBase ID: 45111
• Molecular Formular: C6H6ClNO2
• Molecular Mass: 159.57034
• Monoisotopic Mass: 159.00870612
• SMILES: n1c(c(ccc1CO)O)Cl
• Canonical SMILES: OCc1ccc(c(n1)Cl)O
• InChI: InChI=1S/C6H6ClNO2/c7-6-5(10)2-1-4(3-9)8-6/h1-2,9-10H,3H2
• InChIKey: NQELPILICRHYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(hydroxymethyl)pyridin-3-ol
• IUPAC Traditional name: 2-chloro-6-(hydroxymethyl)pyridin-3-ol
• Synonyms: 2-Chloro-6-(hydroxymethyl)-3-pyridinol

Database IDs

• CAS Number: 208519-41-9
• MDL Number: MFCD12922671
• PubChem SID: 162049874
• PubChem CID: 11423742

CALCULATED PROPERTIES

• Acid pKa: 7.2243886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5823933
• LogD (pH = 7.4): 0.20646916
• Log P: 0.59035206
• Molar Refractivity: 38.0418 cm^3
• Polarizability: 14.528921 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%