(3,5-dichloropyridin-4-yl)methanol

• ChemBase ID: 58867
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: C(O)c1c(cncc1Cl)Cl
• Canonical SMILES: OCc1c(Cl)cncc1Cl
• InChI: InChI=1S/C6H5Cl2NO/c7-5-1-9-2-6(8)4(5)3-10/h1-2,10H,3H2
• InChIKey: PWGOKQLNXKOIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dichloropyridin-4-yl)methanol
• IUPAC Traditional name: (3,5-dichloropyridin-4-yl)methanol
• Synonyms: (3,5-Dichloro-4-pyridyl)methanol

Database IDs

• CAS Number: 159783-46-7
• MDL Number: MFCD06202840
• PubChem SID: 162063630
• PubChem CID: 17855219

CALCULATED PROPERTIES

• Acid pKa: 14.229831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1962823
• LogD (pH = 7.4): 1.1963125
• Log P: 1.196313
• Molar Refractivity: 40.3266 cm^3
• Polarizability: 15.772918 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: 97%