1-(2,6-difluoro-4-methoxyphenyl)ethan-1-ol

• ChemBase ID: 235179
• Molecular Formular: C9H10F2O2
• Molecular Mass: 188.1713064
• Monoisotopic Mass: 188.064886
• SMILES: c1(c(cc(cc1F)OC)F)C(O)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(O)C
• InChI: InChI=1S/C9H10F2O2/c1-5(12)9-7(10)3-6(13-2)4-8(9)11/h3-5,12H,1-2H3
• InChIKey: NODBXQQEAUSBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluoro-4-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 1-(2,6-difluoro-4-methoxyphenyl)ethanol
• Synonyms: 1-(2,6-difluoro-4-methoxyphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD12786571
• PubChem SID: 164291089
• PubChem CID: 61099785

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7502036
• Log P: 1.7502037
• Molar Refractivity: 44.1887 cm^3
• Polarizability: 16.616615 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.0232315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7502037

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%