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

• ChemBase ID: 51707
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: c1(c(ccc(n1)Cl)Cl)CO
• Canonical SMILES: OCc1nc(Cl)ccc1Cl
• InChI: InChI=1S/C6H5Cl2NO/c7-4-1-2-6(8)9-5(4)3-10/h1-2,10H,3H2
• InChIKey: YKQSLENDSAQNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,6-dichloropyridin-2-yl)methanol
• IUPAC Traditional name: (3,6-dichloropyridin-2-yl)methanol
• Synonyms: 3,6-Dichloropyridine-2-methanol; (3,6-Dichloropyridin-2-yl)methanol; 3,6-Dichloro-2-(hydroxymethyl)pyridine; (3,6-dichloropyridin-2-yl)methanol

Database IDs

• CAS Number: 58804-10-7
• MDL Number: MFCD13185536
• PubChem SID: 162056470
• PubChem CID: 20366200

CALCULATED PROPERTIES

• Acid pKa: 13.920774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.497962
• LogD (pH = 7.4): 1.4979619
• Log P: 1.497962
• Molar Refractivity: 40.8657 cm^3
• Polarizability: 15.807456 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-52°C
• Boiling Point: 100-102°C/0.2mm
• Hydrophobicity(logP): 1.596

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 98%