(2,5-dichloropyridin-3-yl)methanol

• ChemBase ID: 41205
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: c1(c(ncc(c1)Cl)Cl)CO
• Canonical SMILES: OCc1cc(Cl)cnc1Cl
• InChI: InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)6(8)9-2-5/h1-2,10H,3H2
• InChIKey: OMVBAPGBNPDUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichloropyridin-3-yl)methanol
• IUPAC Traditional name: (2,5-dichloropyridin-3-yl)methanol
• Synonyms: (2,5-Dichloro-3-pyridinyl)methanol; 2,5-Dichloropyridine-3-Methanol

Database IDs

• CAS Number: 558465-93-3
• MDL Number: MFCD06659487
• PubChem SID: 162045968
• PubChem CID: 18525994

CALCULATED PROPERTIES

• Acid pKa: 14.295949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4164901
• LogD (pH = 7.4): 1.4164901
• Log P: 1.4164902
• Molar Refractivity: 41.3879 cm^3
• Polarizability: 15.806553 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%