1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)ethan-1-one

• ChemBase ID: 94546
• Molecular Formular: C9H6F2O3
• Molecular Mass: 200.1389464
• Monoisotopic Mass: 200.02850049
• SMILES: O1c2cccc(c2OC1(F)F)C(=O)C
• Canonical SMILES: CC(=O)c1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C9H6F2O3/c1-5(12)6-3-2-4-7-8(6)14-9(10,11)13-7/h2-4H,1H3
• InChIKey: FXQWZAIGWRETAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanone
• Synonyms: 4-Acetyl-2,2-difluoro-1,3-benzodioxole 98%

Database IDs

• CAS Number: 126120-83-0
• MDL Number: MFCD08458053
• PubChem SID: 162081200
• PubChem CID: 10987257

CALCULATED PROPERTIES

• Acid pKa: 15.322862
• 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: 16.213917 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant