1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)ethan-1-one

• ChemBase ID: 94547
• Molecular Formular: C9H6F2O3
• Molecular Mass: 200.1389464
• Monoisotopic Mass: 200.02850049
• SMILES: O1c2ccc(cc2OC1(F)F)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C9H6F2O3/c1-5(12)6-2-3-7-8(4-6)14-9(10,11)13-7/h2-4H,1H3
• InChIKey: BGHPIIBSWJDRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanone
• Synonyms: 5-Acetyl-2,2-difluoro-1,3-benzodioxole 98%

Database IDs

• CAS Number: 136593-45-8
• MDL Number: MFCD07777109
• PubChem SID: 162081201
• PubChem CID: 26985218

CALCULATED PROPERTIES

• Acid pKa: 16.012817
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5468712
• LogD (pH = 7.4): 2.5468712
• Log P: 2.5468712
• Molar Refractivity: 40.2976 cm^3
• Polarizability: 16.211586 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/7.5mm

Safety Information

• Storage Warning: Irritant