N-[bis(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)scandio]-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide

• ChemBase编号: 138120
• 分子式: C6F18N3O12S6Sc
• 平均质量: 885.3942676
• 单一同位素质量: 884.70779332
• SMILES: C(F)(F)(F)S(=O)(=O)N(S(=O)(=O)C(F)(F)F)[Sc](N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)N(S(=O)(=O)C(F)(F)F)[Sc](N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/3C2F6NO4S2.Sc/c3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/q3*-1;+3
• InChIKey: FUXLYEZEIZAKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[bis(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)scandio]-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
• IUPAC传统名: N-[bis(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)scandio]-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
• 别名: 1,1,1-Trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide scandium derivative; Scandium(III) trifluoromethanesulfonimide

登记号

• CAS号: 176726-07-1
• MDL号: MFCD03427000
• PubChem SID: 162232378
• PubChem CID: 4101459

理论计算性质

• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): 8.5308
• LogD (pH = 7.4): 8.5308
• Log P: 8.5308
• 摩尔折射率: 94.0038 cm^3
• 极化性: 45.095898 Å^3
• 极化表面积: 214.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 129-139 °C(lit.)

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759
• 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): 2
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1759 8/PG 2

产品相关信息

• 纯度: 97%
• 线性分子式: Sc[N(SO2CF3)2]3

详细说明

Sigma Aldrich - 470589

包装
Packaged in ampules