chlorobis(3,5-di-tert-butyl-4-methoxyphenyl)phosphane

• ChemBase编号: 141461
• 分子式: C30H46ClO2P
• 平均质量: 505.111801
• 单一同位素质量: 504.29239502
• SMILES: CC(C)(C)c1cc(cc(c1OC)C(C)(C)C)P(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)Cl
• Canonical SMILES: COc1c(cc(cc1C(C)(C)C)P(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)Cl)C(C)(C)C
• InChI: InChI=1S/C30H46ClO2P/c1-27(2,3)21-15-19(16-22(25(21)32-13)28(4,5)6)34(31)20-17-23(29(7,8)9)26(33-14)24(18-20)30(10,11)12/h15-18H,1-14H3
• InChIKey: VOGHMZHRQUWLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: chlorobis(3,5-di-tert-butyl-4-methoxyphenyl)phosphane
• IUPAC传统名: chlorobis(3,5-di-tert-butyl-4-methoxyphenyl)phosphane
• 别名: 二(3,5-二叔丁基-4-甲氧基苯基)氯化膦; Bis[3,5-bis(1,1-dimethylethyl)-4-methoxyphenyl]phosphinous chloride; Bis(3,5-di-tert-butyl-4-methoxyphenyl)chlorophosphine

登记号

• CAS号: 212713-08-1
• EC号: 000-000-0
• MDL号: MFCD08458881
• PubChem SID: 162235695
• PubChem CID: 53431072

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 10.1423
• LogD (pH = 7.4): 10.1423
• Log P: 10.1423
• 摩尔折射率: 149.8749 cm^3
• 极化性: 58.650097 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: 116-120 °C

安全信息

• 保存注意事项: Air & Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F)
• 联合国危险货物编号: 1325; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 4.1; 8
• 联合国危险货物包装类别(PG): 3; II
• 危险公开号: 11; 34
• 安全公开号: 20-26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS05
• GHS警示词: Warning
• GHS危险声明: H228; H314-H318
• GHS警示性声明: P210; P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3

产品相关信息

• 纯度: 94%
• Empirical Formula (Hill Notation): C30H46ClO2P

详细说明

Sigma Aldrich - 694703

包装
100, 500 mg in glass bottle
Legal Information
Kanata Chemical Technologies, Inc. 产品
Application
Reactant for:
• Asymmetric hydrogenation with iridium catalysts1
• Condensations with optically active diols2
• Chemoselective reaction with deprotonated 2-hydoxy-3,3,N-trimethylbutanamide3Reactant for synthesis of:
• Phosphine-containing amino acids and peptide-based catalyst ligands4
• Nonracemic phosphine-containing amino acids for palladium-catalyzed asymmetric allylic substitution reactions5