2-oxo-N,N,N-tris(pyrrolidin-1-yl)butanecarbonimidoyl cyanide; hexafluoro-λ5-phosphanuide

• ChemBase编号: 143436
• 分子式: C17H29F6N5O2P2
• 平均质量: 511.3824012
• 单一同位素质量: 511.17006777
• SMILES: CCC(=O)/C(=N/O[P+](N1CCCC1)(N1CCCC1)N1CCCC1)/C#N.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CCC(=O)/C(=N/O[P+](N1CCCC1)(N1CCCC1)N1CCCC1)/C#N
• InChI: InChI=1S/C17H29N5O2P.F6P/c1-2-17(23)16(15-18)19-24-25(20-9-3-4-10-20,21-11-5-6-12-21)22-13-7-8-14-22;1-7(2,3,4,5)6/h2-14H2,1H3;/q+1;-1
• InChIKey: GUJSJNVBMZORSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N,N,N-tris(pyrrolidin-1-yl)butanecarbonimidoyl cyanide; hexafluoro-λ^5-phosphanuide
• IUPAC传统名: 2-oxo-N,N,N-tris(pyrrolidin-1-yl)butanecarbonimidoyl cyanide hexafluorophosphate
• 别名: [Ethyl cyano(hydroxyimino)acetato-O2]tri-1-pyrrolidinylphosphonium hexafluorophosphate; PyOxim

登记号

• CAS号: 153433-21-7
• MDL号: MFCD18643381
• PubChem SID: 162237655
• PubChem CID: 71310955

理论计算性质

• Acid pKa: 16.954115
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2720462
• LogD (pH = 7.4): 1.2720462
• Log P: 1.2720462
• 摩尔折射率: 99.3676 cm^3
• 极化性: 38.873096 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 危险公开号: 44
• 安全公开号: 15-24/25
• 欧盟补充危害声明: Risk of explosion if heated under confinement.
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.5% (HPLC); 98%
• 杂质: ≤0.5% water
• Empirical Formula (Hill Notation): C17H29F6N5O3P2

详细说明

Sigma Aldrich - 728462

包装
5, 25, 100 g in poly bottle