1-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

• ChemBase ID: 94554
• Molecular Formular: C10H6F4O3
• Molecular Mass: 250.1464528
• Monoisotopic Mass: 250.02530693
• SMILES: O1c2ccc(cc2OC(C1(F)F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)OC(C(O2)(F)F)(F)F
• InChI: InChI=1S/C10H6F4O3/c1-5(15)6-2-3-7-8(4-6)17-10(13,14)9(11,12)16-7/h2-4H,1H3
• InChIKey: XCSRDHYEONHVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanone
• Synonyms: (2,3-Dihydro-2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethan-1-one; (2,2,3,3-Tetrafluoro-1,4-benzodioxan-1-yl)ethan-1-one; 6-Acetyl-2,2,3,3-tetrafluoro-1,4-benzodioxane; (2,3-Dihydro-2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethan-1-one 98%

Database IDs

• CAS Number: 540738-37-2
• MDL Number: MFCD08275274
• PubChem SID: 162081208
• PubChem CID: 22496543

CALCULATED PROPERTIES

• Acid pKa: 16.039997
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7403033
• LogD (pH = 7.4): 2.7403033
• Log P: 2.7403033
• Molar Refractivity: 48.5484 cm^3
• Polarizability: 17.871334 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99°C/10.5mm

Safety Information

• Storage Warning: Irritant