{14-[bis(3,5-dimethylphenyl)phosphanyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}bis(3,5-dimethylphenyl)phosphane

• ChemBase编号: 141023
• 分子式: C48H50P2
• 平均质量: 688.858122
• 单一同位素质量: 688.33877486
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)c1cc2ccc1CCc1ccc(c(c1)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)CC2)C
• Canonical SMILES: Cc1cc(C)cc(c1)P(c1cc2CCc3ccc(CCc1cc2)cc3P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)c1cc(C)cc(c1)C
• InChI: InChI=1S/C48H50P2/c1-31-17-32(2)22-43(21-31)49(44-23-33(3)18-34(4)24-44)47-29-39-9-13-41(47)15-11-40-10-14-42(16-12-39)48(30-40)50(45-25-35(5)19-36(6)26-45)46-27-37(7)20-38(8)28-46/h9-10,13-14,17-30H,11-12,15-16H2,1-8H3
• InChIKey: LYHOBZAADXPPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {14-[bis(3,5-dimethylphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}bis(3,5-dimethylphenyl)phosphane; {14-[bis(3,5-dimethylphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(3,5-dimethylphenyl)phosphane
• IUPAC传统名: {14-[bis(3,5-dimethylphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}bis(3,5-dimethylphenyl)phosphane; {14-[bis(3,5-dimethylphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(3,5-dimethylphenyl)phosphane
• 别名: (S)-5,11-双(3,5-二甲苯基膦)三环[8.2.24,7]十六-己烯; (S)-(+)-4,12-双[二(3,5-二甲苯基)膦]-[2.2]-对环芳烷; (R)-5,11-双(3,5-二甲苯基膦)三环[8.2.2.24,7]十六-己烯; (R)-(-)-4,12-双[二(3,5-二甲苯基)膦]-[2.2]-对环芳烷; (R)-(-)-4,12-Bis(di-3,5-xylylphosphino)[2.2]paracyclophane, CTH-(R)-3,5-xylyl-PHANEPHOS; (S)-(+)-4,12-Bis(di-3,5-xylylphosphino)[2.2]paracyclophane, CTH-(S)-3,5-xylyl-PHANEPHOS; (S)-xylyl-PHANEPHos; (S)-5,11-Bis(3,5-xylylphosphino)tricyclo[8.2.24,7]hexadeca-hexaene; (S)-(+)-4,12-Bis[di(3,5-xylyl)phosphino]-[2.2]-paracyclophane; (R)-Xylyl-PHANEPhos; (R)-5,11-Bis(3,5-xylylphosphino)tricyclo[8.2.2.24,7]hexadeca-hexaene; (R)-(-)-4,12-Bis[di(3,5-xylyl)phosphino]-[2.2]-paracyclophane

登记号

• CAS号: 325168-89-6; 325168-88-5
• MDL号: MFCD03840578
• PubChem SID: 24885690; 162235259
• PubChem CID: 11263179

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 14.8116
• LogD (pH = 7.4): 14.8116
• Log P: 14.8116
• 摩尔折射率: 220.1358 cm^3
• 极化性: 84.37414 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder, packaged under argon
• 熔点: 234-238 °C
• 比旋光度: [α]/D +61.0°, c = 0.1 in ethanol; [α]22/D -61.0, c = 0.1 in ethanol; -98 (c=1 in dichloromethane)

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: 36/38
• 安全公开号: 26
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C48H50P2

详细说明

Sigma Aldrich - 682306

Application
脱氢氨基酸、甲酯和酮的不对称氢化反应的有效配体。1,2
包装
100, 500 mg in glass bottle
Legal Information
与 Johnson Matthey Catalyst 联合销售，仅供研究使用。适用美国专利 US5874629 以及由此产生的专利。

Sigma Aldrich - 682292

Application
脱氢氨基酸、甲酯和酮的不对称氢化反应的有效配体。1,2
包装
100, 500 mg in glass bottle
Legal Information
与 Johnson Matthey Catalyst 联合销售，仅供研究使用。适用美国专利 US5874629 以及由此产生的专利。