(2,6-dichloropyridin-4-yl)methanol

• ChemBase ID: 15039
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: c1(cc(cc(n1)Cl)CO)Cl
• Canonical SMILES: OCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-2,10H,3H2
• InChIKey: YDGJTFCKLFLWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichloropyridin-4-yl)methanol
• IUPAC Traditional name: (2,6-dichloropyridin-4-yl)methanol
• Synonyms: 2,6-Dichloropyridine-4-methanol; (2,6-dichloropyridin-4-yl)methanol; (2,6-Dichloropyridin-4-yl)methanol; 2,6-Dichloro-4-(hydroxymethyl)pyridine; (2,6-dichloro-4-pyridyl)methanol

Database IDs

• CAS Number: 101990-69-6
• MDL Number: MFCD00052638
• PubChem SID: 160978346
• PubChem CID: 2794840

CALCULATED PROPERTIES

• Acid pKa: 14.595038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6366674
• LogD (pH = 7.4): 1.6366673
• Log P: 1.6366674
• Molar Refractivity: 42.4492 cm^3
• Polarizability: 15.851755 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-130°C; 131 - 133 °C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 98%