1-[2-(difluoromethoxy)-5-methylphenyl]ethan-1-ol

• ChemBase ID: 275414
• Molecular Formular: C10H12F2O2
• Molecular Mass: 202.1978864
• Monoisotopic Mass: 202.08053606
• SMILES: c1(c(OC(F)F)ccc(c1)C)C(O)C
• Canonical SMILES: FC(Oc1ccc(cc1C(O)C)C)F
• InChI: InChI=1S/C10H12F2O2/c1-6-3-4-9(14-10(11)12)8(5-6)7(2)13/h3-5,7,10,13H,1-2H3
• InChIKey: PPTCZXPJMACSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(difluoromethoxy)-5-methylphenyl]ethan-1-ol
• IUPAC Traditional name: 1-[2-(difluoromethoxy)-5-methylphenyl]ethanol
• Synonyms: 1-[2-(difluoromethoxy)-5-methylphenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD08442445
• PubChem SID: 164331324
• PubChem CID: 16769266

CALCULATED PROPERTIES

• Acid pKa: 14.54121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9049795
• LogD (pH = 7.4): 2.9049795
• Log P: 2.9049795
• Molar Refractivity: 48.806 cm^3
• Polarizability: 18.420933 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.277

Product Information

• Purity: 95%