ethyl 2-(2,6-difluorophenyl)acetate

• ChemBase ID: 96740
• Molecular Formular: C10H10F2O2
• Molecular Mass: 200.1820064
• Monoisotopic Mass: 200.064886
• SMILES: O=C(Cc1c(cccc1F)F)OCC
• Canonical SMILES: CCOC(=O)Cc1c(F)cccc1F
• InChI: InChI=1S/C10H10F2O2/c1-2-14-10(13)6-7-8(11)4-3-5-9(7)12/h3-5H,2,6H2,1H3
• InChIKey: VFRKTYPWLLOMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,6-difluorophenyl)acetate
• IUPAC Traditional name: ethyl 2-(2,6-difluorophenyl)acetate
• Synonyms: Ethyl 2-(2,6-difluorophenyl)acetate

Database IDs

• MDL Number: MFCD01765417
• PubChem SID: 162083389
• PubChem CID: 2782016

CALCULATED PROPERTIES

• Acid pKa: 19.059824
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3991
• LogD (pH = 7.4): 2.3991
• Log P: 2.3991
• Molar Refractivity: 47.3161 cm^3
• Polarizability: 17.914337 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant