2-[(2,2-difluoroethenyl)oxy]-1-(4-fluorophenyl)ethan-1-ol

• ChemBase ID: 277237
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: C(=COCC(c1ccc(cc1)F)O)(F)F
• Canonical SMILES: FC(=COCC(c1ccc(cc1)F)O)F
• InChI: InChI=1S/C10H9F3O2/c11-8-3-1-7(2-4-8)9(14)5-15-6-10(12)13/h1-4,6,9,14H,5H2
• InChIKey: CBPJZYPOTROVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-difluoroethenyl)oxy]-1-(4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-[(2,2-difluoroethenyl)oxy]-1-(4-fluorophenyl)ethanol
• Synonyms: 2-[(2,2-difluoroethenyl)oxy]-1-(4-fluorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD19686387
• PubChem SID: 164333147
• PubChem CID: 54594576

CALCULATED PROPERTIES

• Acid pKa: 13.640714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.045214
• LogD (pH = 7.4): 2.0452137
• Log P: 2.045214
• Molar Refractivity: 58.6258 cm^3
• Polarizability: 18.099134 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%