1-[fluoro(pyrrolidin-1-yl)methylidene]-1λ5-pyrrolidin-1-ylium; hexafluoro-λ5-phosphanuide

• ChemBase编号: 152382
• 分子式: C9H16F7N2P
• 平均质量: 316.1993234
• 单一同位素质量: 316.09393269
• SMILES: C1CCN(C1)C(=[N+]1CCCC1)F.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.FC(=[N+]1CCCC1)N1CCCC1
• InChI: InChI=1S/C9H16FN2.F6P/c10-9(11-5-1-2-6-11)12-7-3-4-8-12;1-7(2,3,4,5)6/h1-8H2;/q+1;-1
• InChIKey: MNJUGQKOHJQOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[fluoro(pyrrolidin-1-yl)methylidene]-1λ^5-pyrrolidin-1-ylium; hexafluoro-λ^5-phosphanuide; (1E)-1-[fluoro(pyrrolidin-1-yl)methylidene]-1λ^5-pyrrolidin-1-ylium; hexafluoro-λ^5-phosphanuide
• IUPAC传统名: 1-[fluoro(pyrrolidin-1-yl)methylidene]-1λ^5-pyrrolidin-1-ylium hexafluorophosphate; (1E)-1-[fluoro(pyrrolidin-1-yl)methylidene]-1λ^5-pyrrolidin-1-ylium hexafluorophosphate
• 别名: 氟代二吡咯烷碳鎓六氟磷酸盐; 双(四亚甲基)氟代甲酰胺六氟磷酸; 双(四亚甲基)氟代甲酰胺 六氟磷酸; BTFFH; Fluoro-dipyrrolidinocarbenium hexafluorophosphate; Fluoro-N,N,N′,N′-bis(tetramethylene)formamidinium hexafluorophosphate; Fluorobis(tetramethylene)formamidinium hexafluorophosphate; Bis(tetramethylene)fluoroformamidinium hexafluorophosphate

登记号

• CAS号: 164298-25-3
• MDL号: MFCD02683430
• PubChem SID: 24850472; 162246527
• PubChem CID: 10935980

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.1829324
• LogD (pH = 7.4): -2.1829324
• Log P: -2.1829324
• 摩尔折射率: 58.8827 cm^3
• 极化性: 17.722263 Å^3
• 极化表面积: 6.25 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 154-160 °C; ca 155°C

安全信息

• 保存注意事项: Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN1759
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34; 36/37/38
• 安全公开号: 26-36; 26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H314-H318; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (T)
• Empirical Formula (Hill Notation): C9H16F7N2P

详细说明

Sigma Aldrich - 17380

Other Notes
简便的肽偶联试剂2,3
包装
5, 25 g in poly bottle
Application
Reagent for synthesis of immonium-type coupling reagents1

参考文献

• Reagent for peptide coupling via the acyl fluoride, which may be generated in situ without separate isolation, and has been found advantageous for solid-phase synthesis of peptides incorporating sensitive amino acids for which the acid fluoride is of limited stability: Chem. Lett., 671 (1998). For peptide reagents, see Appendix 6.