(2,6-dichloropyridin-3-yl)methanol

• ChemBase ID: 43838
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: n1c(c(ccc1Cl)CO)Cl
• Canonical SMILES: OCc1ccc(nc1Cl)Cl
• InChI: InChI=1S/C6H5Cl2NO/c7-5-2-1-4(3-10)6(8)9-5/h1-2,10H,3H2
• InChIKey: FWEVVZQDRPWAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichloropyridin-3-yl)methanol
• IUPAC Traditional name: (2,6-dichloropyridin-3-yl)methanol
• Synonyms: (2,6-Dichloropyridin-3-yl)methanol; 2,6-Dichloro-3-pyridinemethanol; (2,6-Dichloro-3-pyridinyl)methanol

Database IDs

• CAS Number: 55304-90-0
• MDL Number: MFCD11036367
• PubChem SID: 162048601
• PubChem CID: 12259932

CALCULATED PROPERTIES

• Acid pKa: 14.385044
• 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: 15.855881 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C; 67-69°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%