3-(trifluoromethyl)-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 15296
• Molecular Formular: C5HF3O3
• Molecular Mass: 166.0548496
• Monoisotopic Mass: 165.98777855
• SMILES: C1=C(C(=O)OC1=O)C(F)(F)F
• Canonical SMILES: O=C1OC(=O)C(=C1)C(F)(F)F
• InChI: InChI=1S/C5HF3O3/c6-5(7,8)2-1-3(9)11-4(2)10/h1H
• InChIKey: YBZPZJWPSHBGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: 3-(trifluoromethyl)furan-2,5-dione
• Synonyms: (Trifluoromethyl)maleic anhydride; 3-(Trifluoromethyl)furan-2,5-dione; 2,5-Dihydro-2,5-dioxo-3-(trifluoromethyl)furan; 2-(Trifluoromethyl)maleic anhydride 97%

Database IDs

• CAS Number: 700-27-6
• MDL Number: MFCD00153287
• PubChem SID: 160978603
• PubChem CID: 2777531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.319902
• LogD (pH = 7.4): 1.319902
• Log P: 1.319902
• Molar Refractivity: 26.6912 cm^3
• Polarizability: 9.827663 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93°C/65mm; 93°C/65mm Hg
• Flash Point: 37°C

Safety Information

• Storage Warning: Corrosive/Irritant/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%