ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate

• ChemBase ID: 243971
• Molecular Formular: C11H12F2O3
• Molecular Mass: 230.2079864
• Monoisotopic Mass: 230.07545068
• SMILES: C(c1cc(c(cc1)F)F)(C(=O)OCC)(O)C
• Canonical SMILES: CCOC(=O)C(c1ccc(c(c1)F)F)(O)C
• InChI: InChI=1S/C11H12F2O3/c1-3-16-10(14)11(2,15)7-4-5-8(12)9(13)6-7/h4-6,15H,3H2,1-2H3
• InChIKey: BMZNKALOFWFKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
• IUPAC Traditional name: ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
• Synonyms: ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate

Database IDs

• MDL Number: MFCD16723857
• PubChem SID: 164299881
• PubChem CID: 62215035

CALCULATED PROPERTIES

• Acid pKa: 11.769217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.116707
• LogD (pH = 7.4): 2.116689
• Log P: 2.1167073
• Molar Refractivity: 53.3676 cm^3
• Polarizability: 20.418793 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.109

Product Information

• Purity: 95%