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

• ChemBase ID: 248468
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: c1(cc(c(cc1)F)F)C(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C(c1ccc(c(c1)F)F)O
• InChI: InChI=1S/C10H10F2O3/c1-2-15-10(14)9(13)6-3-4-7(11)8(12)5-6/h3-5,9,13H,2H2,1H3
• InChIKey: AGBLMWRLLTXJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661858
• PubChem SID: 164304378
• PubChem CID: 60711434

CALCULATED PROPERTIES

• Acid pKa: 11.84577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6839414
• LogD (pH = 7.4): 1.683926
• Log P: 1.6839415
• Molar Refractivity: 48.6543 cm^3
• Polarizability: 18.611776 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.8

Product Information

• Purity: 95%