ethyl 2-[2,4-bis(trifluoromethyl)phenyl]-2-oxoacetate

• ChemBase ID: 53855
• Molecular Formular: C12H8F6O3
• Molecular Mass: 314.1805392
• Monoisotopic Mass: 314.03776344
• SMILES: c1c(ccc(c1C(F)(F)F)C(=O)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H8F6O3/c1-2-21-10(20)9(19)7-4-3-6(11(13,14)15)5-8(7)12(16,17)18/h3-5H,2H2,1H3
• InChIKey: JVYSHMWTBQPDAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2,4-bis(trifluoromethyl)phenyl]-2-oxoacetate
• IUPAC Traditional name: ethyl 2-[2,4-bis(trifluoromethyl)phenyl]-2-oxoacetate
• Synonyms: (2,4-Bis-trifluoromethyl-phenyl)-oxo-acetic acid ethyl ester; Ethyl 2,4-bis(trifluoromethyl)phenylglyoxylate; Ethyl 2,4-bis(trifluoromethyl)benzoyl formate; Ethyl [2,4-bis(trifluoromethyl)phenyl](oxo)acetate

Database IDs

• CAS Number: 306936-81-2
• MDL Number: MFCD01934869
• PubChem SID: 162058618
• PubChem CID: 2782013

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: 21.440733 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: tech