1-(2H-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-1,3-dione

• ChemBase ID: 94571
• Molecular Formular: C11H7F3O4
• Molecular Mass: 260.1660896
• Monoisotopic Mass: 260.02964336
• SMILES: O1COc2c1cc(cc2)C(=O)CC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H7F3O4/c12-11(13,14)10(16)4-7(15)6-1-2-8-9(3-6)18-5-17-8/h1-3H,4-5H2
• InChIKey: FDLJUCOQPAGQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-1,3-dione
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-1,3-dione
• Synonyms: 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-1,3-dione; 3-[3,4-(Methylenedioxy)benzoyl]-1,1,1-trifluoroacetone; 1,3-Benzodioxol-5-yl-4,4,4-trifluorobutane-1,3-dione 97%

Database IDs

• CAS Number: 306935-39-7
• MDL Number: MFCD01570563
• PubChem SID: 162081225
• PubChem CID: 2775368

CALCULATED PROPERTIES

• Acid pKa: 7.381683
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5026474
• LogD (pH = 7.4): 2.1983209
• Log P: 2.5083094
• Molar Refractivity: 53.1331 cm^3
• Polarizability: 19.915792 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%