2-(2-chloro-6-methoxypyridin-4-yl)propan-2-ol

• ChemBase ID: 44634
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: n1c(cc(C(O)(C)C)cc1OC)Cl
• Canonical SMILES: COc1nc(Cl)cc(c1)C(O)(C)C
• InChI: InChI=1S/C9H12ClNO2/c1-9(2,12)6-4-7(10)11-8(5-6)13-3/h4-5,12H,1-3H3
• InChIKey: VUUAWUDGQFHHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-methoxypyridin-4-yl)propan-2-ol
• IUPAC Traditional name: 2-(2-chloro-6-methoxypyridin-4-yl)propan-2-ol
• Synonyms: 2-(2-Chloro-6-methoxy-4-pyridinyl)-2-propanol

Database IDs

• MDL Number: MFCD11841027
• PubChem SID: 162049397
• PubChem CID: 13339619

CALCULATED PROPERTIES

• Acid pKa: 14.334182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9463834
• LogD (pH = 7.4): 1.9463834
• Log P: 1.9463835
• Molar Refractivity: 52.4168 cm^3
• Polarizability: 20.057934 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109 °C @ 0.8 mbar; 109°C/0.8mmHg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%