ethyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate

• ChemBase ID: 99987
• Molecular Formular: C11H10F4O2
• Molecular Mass: 250.1895128
• Monoisotopic Mass: 250.06169244
• SMILES: O(CC)C(=O)Cc1c(cc(cc1)C(F)(F)F)F
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C11H10F4O2/c1-2-17-10(16)5-7-3-4-8(6-9(7)12)11(13,14)15/h3-4,6H,2,5H2,1H3
• InChIKey: MJXFXKXUCHALKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
• Synonyms: Ethyl 2-fluoro-4-(trifluoromethyl)phenylacetate 97%

Database IDs

• MDL Number: MFCD01765418
• PubChem SID: 162086233
• PubChem CID: 2774379

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1342466
• LogD (pH = 7.4): 3.1342466
• Log P: 3.1342466
• Molar Refractivity: 53.0734 cm^3
• Polarizability: 19.511614 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126°C/16mm

Safety Information

• Storage Warning: Irritant