di-tert-butyl({3,6-dimethoxy-2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane

• ChemBase编号: 143532
• 分子式: C31H49O2P
• 平均质量: 484.693321
• 单一同位素质量: 484.34701744
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)c1c(ccc(c1P(C(C)(C)C)C(C)(C)C)OC)OC)C(C)C
• Canonical SMILES: COc1ccc(c(c1c1c(cc(cc1C(C)C)C(C)C)C(C)C)P(C(C)(C)C)C(C)(C)C)OC
• InChI: InChI=1S/C31H49O2P/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(32-13)15-16-26(33-14)29(28)34(30(7,8)9)31(10,11)12/h15-21H,1-14H3
• InChIKey: REWLCYPYZCHYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: di-tert-butyl({3,6-dimethoxy-2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane
• IUPAC传统名: di-tert-butyl[3,6-dimethoxy-2-(2,4,6-triisopropylphenyl)phenyl]phosphane
• 别名: [3,6-二甲氧基-2′,4′,6′-三(1-甲基乙基)[1,1′-联苯基]-2-基]双(1,1-二甲基乙基)膦; 2-二叔丁基膦-2′,4′,6′-三异丙基-3,6-二甲氧基-1,1′-联苯; t-Bu Brett Phos; t-BuBrett Phos; t-BuBrett-Phos; t-BuBrettPhos; tert-ButylBrettPhos; tertButylBrettPhos; [3,6-Dimethoxy-2′,4′,6′-tris(1-methylethyl) [1,1′-biphenyl]-2-yl]bis(1,1-dimethylethyl)phosphine; 2-(Di-tert-butylphosphino)-2′,4′,6′- triisopropyl-3,6-dimethoxy-1,1′-biphenyl; tert-Butyl BrettPhos; 2-(Di-tert-butylphosphino)-2',4',6'-triisopropyl-3,6-dimethoxybiphenyl

登记号

• CAS号: 1160861-53-9
• MDL号: MFCD13181930
• PubChem SID: 162237750
• PubChem CID: 44233348

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.116507
• LogD (pH = 7.4): 8.170485
• Log P: 8.1718
• 摩尔折射率: 150.3139 cm^3
• 极化性: 60.215935 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 166-170 °C
• 作为配体的用途: Arylations; Buchwald-Hartwig Cross Coupling Reaction; C-X Bond Formation; Fluorinations

安全信息

• 保存注意事项: Air Sensitive
• 德国WGK号: 3
• TSCA收录: 否

产品相关信息

• 纯度: 97%; 97+%
• Empirical Formula (Hill Notation): C31H49O2P

详细说明

Sigma Aldrich - 730998

包装
100, 500 mg in glass bottle
5 g in glass bottle
Application
Buchwald Phosphine Ligands for chemical Synthesis