1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentan-3-one

• ChemBase ID: 9874
• Molecular Formular: C7F14O
• Molecular Mass: 366.0519448
• Monoisotopic Mass: 365.9725597
• SMILES: O=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21
• InChIKey: GRVMOMUDALILLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentan-3-one
• IUPAC Traditional name: 1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentan-3-one
• Synonyms: Bis(perfluoroisopropyl)ketone; Bis(perfluoroisopropyl) ketone; 2,4-Bis(trifluoromethyl)octafluoro-3-pentanone; Bis(heptafluoroisopropyl)ketone; Bis(heptafluoroisopropyl)methanone; 2,4-Bis(trifluoromethyl)-1,1,1,2,4,5,5,5-Octafluoropentan-3-one; Bis(perfluoroisopropyl)methanone 97%; 双(七氟异丙基)酮

Database IDs

• CAS Number: 813-44-5
• EC Number: 212-384-9
• MDL Number: MFCD00042087
• Beilstein Number: 1916532
• PubChem SID: 160973181
• PubChem CID: 69941

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.650181
• LogD (pH = 7.4): 4.650181
• Log P: 4.650181
• Molar Refractivity: 37.4354 cm^3
• Polarizability: 14.331392 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-73°C; 72-73°C
• Density: 1.661

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38
• Safety Statements: 23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%