[cyano(phenyl)methylidene]amino 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl carbonate

• ChemBase ID: 142034
• Molecular Formular: C22H15F17N2O3
• Molecular Mass: 678.3389544
• Monoisotopic Mass: 678.08112209
• SMILES: CC(C)(CCC(C(C(C(C(C(C(C(F)(F)F)(F)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(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C)C)/c1ccccc1
• InChI: InChI=1S/C22H15F17N2O3/c1-14(2,43-13(42)44-41-12(10-40)11-6-4-3-5-7-11)8-9-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h3-7H,8-9H2,1-2H3
• InChIKey: NFEFLNJWJYPWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [cyano(phenyl)methylidene]amino 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl carbonate
• IUPAC Traditional name: [cyano(phenyl)methylidene]amino 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl carbonate
• Synonyms: 2-[(1,1-Dimethyl-1H,1H,2H,2H,3H,3H-perfluoroundecyloxy)carbonyloxyimino]-2-phenylacetonitrile; 2-[2-(1H,1H,2H,2H-Perfluorodecyl)isopropoxycarbonyloxyimino]-2-phenylacetonitrile; 2-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1,1-dimethylundecyloxy)carbonyloxyimino]-2-phenylacetonitrile; 2-[(1,1-二甲基-1H,1H,2H,2H,3H,3H-全氟代十一烷基氧代)羰基氧代亚氨基]-2-苯乙腈; 2-[2-(1H,1H,2H,2H-全氟代癸基)异丙氧基羰基氧代亚氨基]-2-苯乙腈; 2-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-十七氟-1,1-二甲基十一烷基氧)碳酰胺]-2-苯基乙腈

Database IDs

• CAS Number: 350716-42-6
• MDL Number: MFCD03788337
• PubChem SID: 162236265; 24879205
• PubChem CID: 11966845

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 9.392135
• LogD (pH = 7.4): 9.392135
• Log P: 9.392135
• Molar Refractivity: 108.6353 cm^3
• Polarizability: 40.426495 Å^3
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 81-86 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C22H15F17N2O3

DETAILS

Sigma Aldrich - 55118

Packaging
1, 5 g in poly bottle
Legal Information
Product of Fluorous Technologies, Inc.