2,2,3,3,4,4,4-heptafluoro-1-phenylbutan-1-one

• ChemBase ID: 97411
• Molecular Formular: C10H5F7O
• Molecular Mass: 274.1349224
• Monoisotopic Mass: 274.02286232
• SMILES: O=C(c1ccccc1)C(F)(C(C(F)(F)F)(F)F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H5F7O/c11-8(12,9(13,14)10(15,16)17)7(18)6-4-2-1-3-5-6/h1-5H
• InChIKey: UKYZDGAVBNKBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluoro-1-phenylbutan-1-one
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluoro-1-phenylbutan-1-one
• Synonyms: Heptafluoropropyl phenyl ketone; (Heptafluorobutyro)phenone; 2,2,3,3,4,4,4-Heptafluorobutyrophenone 97%; (七氟丁偶基)苯酮

Database IDs

• CAS Number: 559-91-1
• MDL Number: MFCD00077552
• Beilstein Number: 2056234
• PubChem SID: 162084018
• PubChem CID: 238424

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0645075
• LogD (pH = 7.4): 4.0645075
• Log P: 4.0645075
• Molar Refractivity: 46.807 cm^3
• Polarizability: 16.939192 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-172°C; 171-172°C
• Density: 1.473
• Refractive Index: 1.4140; 1.4145

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%