({5-[bis(diethylamino)phosphanyl]-9,9-dimethyl-9H-xanthen-4-yl}(diethylamino)phosphanyl)diethylamine

• ChemBase编号: 142698
• 分子式: C31H52N4OP2
• 平均质量: 558.718302
• 单一同位素质量: 558.36163556
• SMILES: CCN(CC)P(c1cccc2c1Oc1c(cccc1P(N(CC)CC)N(CC)CC)C2(C)C)N(CC)CC
• Canonical SMILES: CCN(P(c1cccc2c1Oc1c(cccc1C2(C)C)P(N(CC)CC)N(CC)CC)N(CC)CC)CC
• InChI: InChI=1S/C31H52N4OP2/c1-11-32(12-2)37(33(13-3)14-4)27-23-19-21-25-29(27)36-30-26(31(25,9)10)22-20-24-28(30)38(34(15-5)16-6)35(17-7)18-8/h19-24H,11-18H2,1-10H3
• InChIKey: APRIDPKHBSWSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[bis(diethylamino)phosphanyl]-9,9-dimethyl-9H-xanthen-4-yl}(diethylamino)phosphanyl)diethylamine
• IUPAC传统名: ({5-[bis(diethylamino)phosphanyl]-9,9-dimethylxanthen-4-yl}(diethylamino)phosphanyl)diethylamine
• 别名: Xantphos 型配体; P,P′-(9,9-二甲基-9H-氧杂蒽-4,5-二基)双[N,N,N′,N′-四乙基-亚膦酸二酰胺]; Xantphos based ligand; P,P′-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[N,N,N′,N′-tetraethyl-phosphonous diamide]

登记号

• CAS号: 349100-75-0
• MDL号: MFCD13182459
• PubChem SID: 162236924
• PubChem CID: 12998167

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3552678
• LogD (pH = 7.4): 5.6268706
• Log P: 5.8774
• 摩尔折射率: 178.2911 cm^3
• 极化性: 66.42168 Å^3
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 99-104 °C

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C31H52N4OP2

详细说明

Sigma Aldrich - 709956

包装
1 g in glass bottle