ethyl 2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate

• ChemBase ID: 142881
• Molecular Formular: C13H11F3O4
• Molecular Mass: 288.2192496
• Monoisotopic Mass: 288.06094349
• SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H11F3O4/c1-2-20-12(19)11(18)7-10(17)8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3
• InChIKey: JHVRVXDQXHJMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
• IUPAC Traditional name: ethyl 2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
• Synonyms: Ethyl 4-[4-(trifluoromethyl)phenyl]-2,4-dioxobutanoate; 4-[4-(三氟甲基)苯基]-2,4-二氧代丁酸乙酯

Database IDs

• MDL Number: MFCD09991872
• PubChem SID: 162237107
• PubChem CID: 611940

CALCULATED PROPERTIES

• Acid pKa: 8.98858
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3260844
• LogD (pH = 7.4): 3.3151748
• Log P: 3.3262253
• Molar Refractivity: 63.6423 cm^3
• Polarizability: 23.59828 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H11F3O4

DETAILS

Sigma Aldrich - 695831

Packaging
1, 5 g in glass bottle