(3aR,7aR)-1,3-bis[(4-bromophenyl)methyl]-2-(but-2-en-1-yl)-2-chloro-octahydro-1H-1,3,2-benzodiazasilole bis(trifluoromethanesulfonyloxy)scandio trifluoromethanesulfonate

• ChemBase编号: 144256
• 分子式: C27H29Br2ClF9N2O9S3ScSi
• 平均质量: 1061.0101988
• 单一同位素质量: 1057.82751261
• SMILES: C/C=C/C[Si]1(N([C@@H]2CCCC[C@H]2N1Cc1ccc(cc1)Br)Cc1ccc(cc1)Br)Cl.C(F)(F)(F)S(=O)(=O)O[Sc](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)O[Sc](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)(F)F.C/C=C/C[Si]1(Cl)N(Cc2ccc(cc2)Br)[C@H]2[C@H](N1Cc1ccc(cc1)Br)CCCC2
• InChI: InChI=1S/C24H29Br2ClN2Si.3CHF3O3S.Sc/c1-2-3-16-30(27)28(17-19-8-12-21(25)13-9-19)23-6-4-5-7-24(23)29(30)18-20-10-14-22(26)15-11-20;3*2-1(3,4)8(5,6)7;/h2-3,8-15,23-24H,4-7,16-18H2,1H3;3*(H,5,6,7);/q;;;;+3/p-3/t23-,24-;;;;/m1..../s1
• InChIKey: PRMHXJZNOJQQCI-PIJQHSLXSA-K

名称和登记号

名称

• IUPAC标准名: (3aR,7aR)-1,3-bis[(4-bromophenyl)methyl]-2-(but-2-en-1-yl)-2-chloro-octahydro-1H-1,3,2-benzodiazasilole bis(trifluoromethanesulfonyloxy)scandio trifluoromethanesulfonate
• IUPAC传统名: (3aR,7aR)-1,3-bis[(4-bromophenyl)methyl]-2-(but-2-en-1-yl)-2-chloro-hexahydro-1,3,2-benzodiazasilole bis(trifluoromethanesulfonyloxy)scandio trifluoromethanesulfonate
• 别名: (25:1)-(3aR,7aR)-1,3-Bis(4-bromobenzyl)-2-((Z)-but-2-enyl)-2-chlorooctahydro-1H-benzo[d][1,3,2]diazasilole:scandium(III) triflate; (R,R)-cis EZ-CrotylMix™; (25:1)-(3aR,7aR)-1,3-Bis(4-bromobenzyl)-2-((E)-but-2-enyl)-2-chlorooctahydro-1H-benzo[d][1,3,2]diazasilole:scandium(III) triflate; (R,R)-trans EZ-CrotylMix™

登记号

• PubChem SID: 162238472
• PubChem CID: 71311059

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.982709
• LogD (pH = 7.4): 6.864633
• Log P: 7.5474
• 摩尔折射率: 132.7936 cm^3
• 极化性: 53.56602 Å^3
• 极化表面积: 6.48 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: 95-98 °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; 26-36/37/39
• 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

产品相关信息

• Empirical Formula (Hill Notation): C27H29Br2ClF9N2O9S3ScSi

详细说明

Sigma Aldrich - 737658

包装
1, 5 g in glass bottle
Application
EZ-CrotylMix: A Comprehensive Solution to the Enantioselective Crotylation of Aldehydes
法律信息
EZ-CrotylMix is a trademark of Columbia University

Sigma Aldrich - 737674

包装
1, 5 g in glass bottle
Application
EZ-CrotylMix: A Comprehensive Solution to the Enantioselective Crotylation of Aldehydes
法律信息
EZ-CrotylMix is a trademark of Columbia University