bis(3,5-dimethylphenyl)[(1S,4R)-3-[4-(diphenylphosphanyl)-2,5-dimethylthiophen-3-yl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]phosphane

• ChemBase编号: 141552
• 分子式: C44H48P2S
• 平均质量: 670.864442
• 单一同位素质量: 670.2951958
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)C1=C([C@@]2(CC[C@H]1C2(C)C)C)c1c(sc(c1P(c1ccccc1)c1ccccc1)C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)P(C1=C(c2c(C)sc(c2P(c2ccccc2)c2ccccc2)C)[C@]2(C([C@@H]1CC2)(C)C)C)c1cc(C)cc(c1)C
• InChI: InChI=1S/C44H48P2S/c1-28-22-29(2)25-36(24-28)46(37-26-30(3)23-31(4)27-37)42-38-20-21-44(9,43(38,7)8)40(42)39-32(5)47-33(6)41(39)45(34-16-12-10-13-17-34)35-18-14-11-15-19-35/h10-19,22-27,38H,20-21H2,1-9H3/t38-,44+/m1/s1
• InChIKey: CXALFYRSNRCLFG-YWZTWLIPSA-N

名称和登记号

名称

• IUPAC标准名: bis(3,5-dimethylphenyl)[(1S,4R)-3-[4-(diphenylphosphanyl)-2,5-dimethylthiophen-3-yl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]phosphane
• IUPAC传统名: bis(3,5-dimethylphenyl)[(1S,4R)-3-[4-(diphenylphosphanyl)-2,5-dimethylthiophen-3-yl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]phosphane
• 别名: 3-{(1R,4S)-3-[双(3,5-二甲苯基)膦基]-1,7,7-三甲基二环[2.2.1]庚-2-烯-2-基}-4-二苯基膦基-2,5-二甲基噻吩; (1R,4S)-3-[双(3,5-二甲苯基)膦]-2-(4-二苯基膦-2,5-二甲基-3-噻吩基)-1,7,7-三甲基二环[2.2.1]庚-2-烯; catASium® T2(R); 3-{(1R,4S)-3-[Bis(3,5-dimethylphenyl)phosphanyl]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl}-4-diphenylphosphanyl-2,5-dimethylthiophene; (1R,4S)-3-[Bis(3,5-dimethylphenyl)phosphino]-2-(4-diphenylphosphino-2,5-dimethyl-3-thienyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-ene

登记号

• CAS号: 868851-48-3
• MDL号: MFCD10566966
• PubChem SID: 162235786
• PubChem CID: 11527605

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 12.9481
• LogD (pH = 7.4): 12.9481
• Log P: 12.9481
• 摩尔折射率: 207.7938 cm^3
• 极化性: 80.27014 Å^3
• 极化表面积: 0.0 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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99% (31P-NMR); 99%
• Empirical Formula (Hill Notation): C44H48P2S

详细说明

Sigma Aldrich - 671142

General description
与 Sovias AG 联合销售
包装
100, 500 mg in glass bottle
Legal Information
WO2005/108407
法律信息
catASium 注册商标 Evonik Degussa GmbH
Application
Essential Elements for Asymmetric Hydrogenations