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

• ChemBase ID: 112968
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: n1c(c(ccc1CCl)O)Cl
• Canonical SMILES: ClCc1ccc(c(n1)Cl)O
• InChI: InChI=1S/C6H5Cl2NO/c7-3-4-1-2-5(10)6(8)9-4/h1-2,10H,3H2
• InChIKey: NVHCHXBUZVVSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20921571
• PubChem SID: 162097740
• PubChem CID: 66545171

CALCULATED PROPERTIES

• Acid pKa: 7.236427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9372137
• LogD (pH = 7.4): 1.5678447
• Log P: 1.9449439
• Molar Refractivity: 41.0928 cm^3
• Polarizability: 15.752579 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 148 °C

Product Information

• Purity: >95%