[cyano(phenyl)methylidene]amino 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl carbonate

• ChemBase ID: 142033
• Molecular Formular: C20H15F13N2O3
• Molecular Mass: 578.3239416
• Monoisotopic Mass: 578.08750921
• SMILES: CC(C)(CCC(C(C(C(C(C(F)(F)F)(F)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(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C)C)/c1ccccc1
• InChI: InChI=1S/C20H15F13N2O3/c1-14(2,37-13(36)38-35-12(10-34)11-6-4-3-5-7-11)8-9-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h3-7H,8-9H2,1-2H3
• InChIKey: FYLRWWRMJXHQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [cyano(phenyl)methylidene]amino 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl carbonate
• IUPAC Traditional name: [cyano(phenyl)methylidene]amino 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl carbonate
• Synonyms: 2-[(1,1-Dimethyl-1H,1H,2H,2H,3H,3H-perfluorononyloxy)carbonyloxyimino]-2-phenylacetonitrile; 2-[2-(1H,1H,2H,2H-Perfluorooctyl)isopropoxycarbonyloxyimino]-2-phenylacetonitrile; 2-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1,1-dimethylnonyloxy) carbonyloxyimino]-2-phenylacetonitrile; 2-[(1,1-二甲基-1H,1H,2H,2H,3H,3H-全氟壬基氧)羰基氧亚氨基]-2-苯乙腈; 2-[2-(1H,1H,2H,2H-全氟辛基)异丙氧基羰基氧亚氨基]-2-苯乙腈; 2-[(4,4,5,5,6,6,7,7,8,8,9,9,9-十三氟-1,1-二甲基壬基氧)羰基氧亚氨基]-2-苯乙腈

Database IDs

• CAS Number: 892154-76-6
• MDL Number: MFCD03788319
• PubChem SID: 24847357; 162236264
• PubChem CID: 71310709

CALCULATED PROPERTIES

• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.9908495
• LogD (pH = 7.4): 7.9908495
• Log P: 7.9908495
• Molar Refractivity: 99.2993 cm^3
• Polarizability: 36.813076 Å^3

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• 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: ≥95% (NMR)
• Empirical Formula (Hill Notation): C20H15F13N2O3

DETAILS

Sigma Aldrich - 11807

Packaging
1 g in poly bottle
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.