(2-chloro-6-methoxypyridin-4-yl)methanol

• ChemBase ID: 112950
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: n1c(cc(cc1OC)CO)Cl
• Canonical SMILES: COc1cc(CO)cc(n1)Cl
• InChI: InChI=1S/C7H8ClNO2/c1-11-7-3-5(4-10)2-6(8)9-7/h2-3,10H,4H2,1H3
• InChIKey: LGAAPDVGNCACDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-methoxypyridin-4-yl)methanol
• IUPAC Traditional name: (2-chloro-6-methoxypyridin-4-yl)methanol
• Synonyms: (2-chloro-6-methoxypyridin-4-yl)methanol; (2-CHLORO-6-METHOXY-PYRIDIN-4-YL)-METHANOL

Database IDs

• CAS Number: 108279-89-6
• MDL Number: MFCD09029989
• PubChem SID: 162097960
• PubChem CID: 11457961

CALCULATED PROPERTIES

• Acid pKa: 14.625382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2492316
• LogD (pH = 7.4): 1.2492317
• Log P: 1.2492317
• Molar Refractivity: 43.3598 cm^3
• Polarizability: 16.403568 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C

Product Information

• Purity: >95%; 98%