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

• ChemBase ID: 7597
• Molecular Formular: C13H10F6O3
• Molecular Mass: 328.2071192
• Monoisotopic Mass: 328.0534135
• SMILES: c1(cc(cc(c1)C(=O)CC(=O)OCC)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H10F6O3/c1-2-22-11(21)6-10(20)7-3-8(12(14,15)16)5-9(4-7)13(17,18)19/h3-5H,2,6H2,1H3
• InChIKey: IBRYPSPFMRZTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanoate
• Synonyms: Ethyl [3,5-bis(trifluoromethyl)benzoyl]-acetate; ethyl 3-[3,5-di(trifluoromethyl)phenyl]-3-oxopropanoate; Ethyl 3-(3,5-bis(trifluoroMethyl)phenyl)-3-oxopropanoate

Database IDs

• CAS Number: 175278-02-1
• MDL Number: MFCD00052321
• PubChem SID: 160970904
• PubChem CID: 2782049

CALCULATED PROPERTIES

• Acid pKa: 10.280743
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6815135
• LogD (pH = 7.4): 3.6809502
• Log P: 3.6815207
• Molar Refractivity: 64.27 cm^3
• Polarizability: 23.19646 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82°C/0.6mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 90%; 98%; tech