propan-2-yl 4,4,4-trifluoro-3-oxobutanoate

• ChemBase ID: 6415
• Molecular Formular: C7H9F3O3
• Molecular Mass: 198.1397696
• Monoisotopic Mass: 198.05037881
• SMILES: O=C(CC(=O)OC(C)C)C(F)(F)F
• Canonical SMILES: CC(OC(=O)CC(=O)C(F)(F)F)C
• InChI: InChI=1S/C7H9F3O3/c1-4(2)13-6(12)3-5(11)7(8,9)10/h4H,3H2,1-2H3
• InChIKey: XLBGYZLICFMDDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4,4,4-trifluoro-3-oxobutanoate
• IUPAC Traditional name: isopropyl 4,4,4-trifluoro-3-oxobutanoate
• Synonyms: Isopropyl 4,4,4-trifluoroacetoacetate; 4,4,4-Trifluoroacetoacetic acid isopropyl ester; Isopropyl 4,4,4-trifluoroacetoacetate; Isopropyl 4,4,4-trifluoroacetoacetate 97%; 4,4,4-三氟乙酰乙酸异丙酯

Database IDs

• CAS Number: 175230-50-9
• EC Number: 000-000-0
• MDL Number: MFCD00040990
• Beilstein Number: 7475563
• PubChem SID: 160969722
• PubChem CID: 586897

CALCULATED PROPERTIES

• Acid pKa: 8.020158
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0488057
• LogD (pH = 7.4): 1.9568318
• Log P: 2.050114
• Molar Refractivity: 37.4856 cm^3
• Polarizability: 14.196097 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42°C/28mm
• Refractive Index: 1.3806; 1.3891

Safety Information

• Storage Warning: FLAMMABLE; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%