1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)-decahydronaphthalene

• ChemBase ID: 6447
• Molecular Formular: C11F20
• Molecular Mass: 512.085764
• Monoisotopic Mass: 511.9680644
• SMILES: C1(C(C(C2(C(C1(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(C(F)(F)F)F)F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC1(F)C(F)(F)C(F)(F)C(C2(C1(F)C(F)(F)C(C(C2(F)C(F)(F)F)(F)F)(F)F)F)(F)F
• InChI: InChI=1S/C11F20/c12-1-2(13,6(19,20)10(27,28)9(25,26)4(1,15)16)5(17,18)8(23,24)7(21,22)3(1,14)11(29,30)31
• InChIKey: LWRNQOBXRHWPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)-decahydronaphthalene
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene
• Synonyms: Perfluoro(methyldecalin), tech.; Trifluoromethyl(perfluorodecahydronaphthalene); Heptadecafluorodecahydro(trifluoromethyl)naphthalene; Perfluoro(methyldecahydronaphthalene); Perfluoro(methyldecalin) 85%; FlutecR PP9; 全氟(甲基十氢化萘)

Database IDs

• CAS Number: 51294-16-7; 306-92-3
• MDL Number: MFCD00014326
• PubChem SID: 160969754
• PubChem CID: 39977

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.241647
• LogD (pH = 7.4): 6.241647
• Log P: 6.241647
• Molar Refractivity: 48.6371 cm^3
• Polarizability: 20.165873 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -70°C; -70°C
• Boiling Point: 155°C; 160°C; ca 160°C
• Flash Point: none°C
• Density: 1.96; 1.960; 1.972
• Refractive Index: 1.3170; 1.3195

Safety Information

• Storage Warning: Irritant
• RTECS: QJ7175000
• TSCA Listed: true; 否

Product Information

• Purity: 85%; tech. 85%, ca 1:1 mixture of 1- and 2-isomers