bis(hexafluoropropan-2-one) trihydrate

• ChemBase ID: 8848
• Molecular Formular: C6H6F12O5
• Molecular Mass: 386.0896784
• Monoisotopic Mass: 386.00236193
• SMILES: O=C(C(F)(F)F)C(F)(F)F.O=C(C(F)(F)F)C(F)(F)F.O.O.O
• Canonical SMILES: O=C(C(F)(F)F)C(F)(F)F.O=C(C(F)(F)F)C(F)(F)F.O.O.O
• InChI: InChI=1S/2C3F6O.3H2O/c2*4-2(5,6)1(10)3(7,8)9;;;/h;;3*1H2
• InChIKey: VAIZVCMDJPBJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(hexafluoropropan-2-one) trihydrate
• IUPAC Traditional name: bis(hexafluoroacetone) trihydrate
• Synonyms: Hexafluoroacetone sesquihydrate; 1,1,1,3,3,3-Hexafluoropropan-2-one sesquihydrate; Perfluoroacetone sesquihydrate 98%; Hexafluoroacetone sesquihydrate

Database IDs

• CAS Number: 13098-39-0
• MDL Number: MFCD06800792
• PubChem SID: 160972155
• PubChem CID: 3032602

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.370937
• LogD (pH = 7.4): 2.370937
• Log P: 2.370937
• Molar Refractivity: 18.2152 cm^3
• Polarizability: 6.654775 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-21°C
• Flash Point: none°C
• Density: 1.69; 1.690

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Irritant/Keep Cold
• RTECS: UC2660000
• TSCA Listed: false

Product Information

• Purity: 98%