(5,6-dichloropyridin-3-yl)methanol

• ChemBase ID: 51888
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: n1c(c(cc(c1)CO)Cl)Cl
• Canonical SMILES: OCc1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-9-6(5)8/h1-2,10H,3H2
• InChIKey: ZOFUUOULXZPZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6-dichloropyridin-3-yl)methanol
• IUPAC Traditional name: (5,6-dichloropyridin-3-yl)methanol
• Synonyms: (5,6-Dichloropyridin-3-yl)methanol; 5,6-Dichloro-3-pyridinemethanol; (5,6-Dichloropyridin-3-yl)methanol; 2,3-Dichloro-5-(hydroxymethyl)pyridine 95+%

Database IDs

• CAS Number: 54127-30-9
• MDL Number: MFCD00671515
• PubChem SID: 162056651
• PubChem CID: 21882961

CALCULATED PROPERTIES

• Acid pKa: 14.561339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.41649
• LogD (pH = 7.4): 1.4164901
• Log P: 1.4164902
• Molar Refractivity: 41.3879 cm^3
• Polarizability: 15.831473 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 98%