[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编号: 142034
• 分子式: C22H15F17N2O3
• 平均质量: 678.3389544
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [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传统名: [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
• 别名: 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; 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

登记号

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

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 9.392135
• LogD (pH = 7.4): 9.392135
• Log P: 9.392135
• 摩尔折射率: 108.6353 cm^3
• 极化性: 40.426495 Å^3
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 81-86 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

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

详细说明

Sigma Aldrich - 55118

包装
1, 5 g in poly bottle
Legal Information
Fluorous Technologies, Inc. 的产品。该化合物的使用受美国专利 6,156,896、5,859,247、5,777,121 和 6,673,539 的保护。