ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoacetate

• ChemBase ID: 100177
• Molecular Formular: C12H8F6O3
• Molecular Mass: 314.1805392
• Monoisotopic Mass: 314.03776344
• SMILES: O(C(=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC
• Canonical SMILES: CCOC(=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H8F6O3/c1-2-21-10(20)9(19)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5H,2H2,1H3
• InChIKey: ZOKKCCACHYBHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoacetate
• IUPAC Traditional name: ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoacetate
• Synonyms: Ethyl 3,5-bis(trifluoromethyl)phenyl-2-oxoacetate, tech; ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoacetate

Database IDs

• CAS Number: 402568-10-9
• MDL Number: MFCD03094082
• PubChem SID: 162086924
• PubChem CID: 2774313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9822197
• LogD (pH = 7.4): 3.9822197
• Log P: 3.9822197
• Molar Refractivity: 59.7208 cm^3
• Polarizability: 21.43989 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/0.5mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH