1-[(2,2-difluoroethenyl)oxy]-3,3-dimethylbutan-2-one

• ChemBase ID: 277232
• Molecular Formular: C8H12F2O2
• Molecular Mass: 178.1764864
• Monoisotopic Mass: 178.08053606
• SMILES: C(=COCC(=O)C(C)(C)C)(F)F
• Canonical SMILES: O=C(C(C)(C)C)COC=C(F)F
• InChI: InChI=1S/C8H12F2O2/c1-8(2,3)6(11)4-12-5-7(9)10/h5H,4H2,1-3H3
• InChIKey: DHZRWYWGMLZNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-difluoroethenyl)oxy]-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-[(2,2-difluoroethenyl)oxy]-3,3-dimethylbutan-2-one
• Synonyms: 1-[(2,2-difluoroethenyl)oxy]-3,3-dimethylbutan-2-one

Database IDs

• MDL Number: MFCD19686382
• PubChem SID: 164333142
• PubChem CID: 54594571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.415519
• LogD (pH = 7.4): 2.415519
• Log P: 2.415519
• Molar Refractivity: 51.1724 cm^3
• Polarizability: 15.5817585 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.382

Product Information

• Purity: 95%