(6-chloropyridin-2-yl)methanol hydrochloride

• ChemBase ID: 67882
• Molecular Formular: C6H7Cl2NO
• Molecular Mass: 180.03188
• Monoisotopic Mass: 178.99046921
• SMILES: c1(cccc(n1)Cl)CO.Cl
• Canonical SMILES: OCc1cccc(n1)Cl.Cl
• InChI: InChI=1S/C6H6ClNO.ClH/c7-6-3-1-2-5(4-9)8-6;/h1-3,9H,4H2;1H
• InChIKey: UWYPNSMTFWTAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyridin-2-yl)methanol hydrochloride
• IUPAC Traditional name: (6-chloropyridin-2-yl)methanol hydrochloride
• Synonyms: 6-Chloro-2-hydroxymethylpyridine hydrochloride

Database IDs

• CAS Number: 83782-89-2
• MDL Number: MFCD08690070
• PubChem SID: 162033617
• PubChem CID: 13052900

CALCULATED PROPERTIES

• Acid pKa: 14.183655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8939105
• LogD (pH = 7.4): 0.8939172
• Log P: 0.8939174
• Molar Refractivity: 36.0609 cm^3
• Polarizability: 13.846413 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%