[cyano(phenyl)methylidene]amino 5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl carbonate

• ChemBase ID: 142315
• Molecular Formular: C18H15F9N2O3
• Molecular Mass: 478.3089288
• Monoisotopic Mass: 478.09389633
• SMILES: CC(C)(CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)OC(=O)O/N=C(\C#N)/c1ccccc1
• Canonical SMILES: N#C/C(=N\OC(=O)OC(CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C)C)/c1ccccc1
• InChI: InChI=1S/C18H15F9N2O3/c1-14(2,8-9-15(19,20)16(21,22)17(23,24)18(25,26)27)31-13(30)32-29-12(10-28)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
• InChIKey: UVLBAEYPKCVCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [cyano(phenyl)methylidene]amino 5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl carbonate
• IUPAC Traditional name: [cyano(phenyl)methylidene]amino 5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl carbonate
• Synonyms: 2-[(1,1-Dimethyl-1H,1H,2H,2H,3H,3H-perfluoroheptyloxy)carbonyloxyimino]-2-phenylacetonitrile; 2-[2-(1H,1H,2H,2H- Perfluorohexyl)isopropoxycarbonyloxyimino]-2-phenylacetonitrile; 2-[(4,4,5,5,6,6,7,7,7-Nonafluoro-1,1-dimethylheptyloxy)carbonyloxyimino]-2-phenylacetonitrile; 2-[(1,1-二甲基-1H,1H,2H,2H,3H,3H-全氟庚基氧)羰基氧代亚胺基]-2-苯乙腈; 2-[2-(1H,1H,2H,2H-全氟己基)异丙氧基羰基氧代亚氨基]-2-苯乙腈; 2-[(4,4,5,5,6,6,7,7,7-九氟-1,1-二甲基庚基氧)羰基氧代亚胺基]-2-苯乙腈

Database IDs

• CAS Number: 892154-46-0
• MDL Number: MFCD03788315
• PubChem SID: 162236545; 24845161
• PubChem CID: 71310721

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.589564
• LogD (pH = 7.4): 6.589564
• Log P: 6.589564
• Molar Refractivity: 89.9633 cm^3
• Polarizability: 33.288105 Å^3
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (H-NMR)
• Empirical Formula (Hill Notation): C18H15F9N2O3

DETAILS

Sigma Aldrich - 01382

Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.