bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl]methyl}phosphonate

• ChemBase编号: 75011
• 分子式: C13H30O6P2
• 平均质量: 344.321222
• 单一同位素质量: 344.15176194
• SMILES: P(=O)(OC(C)C)(OC(C)C)CP(=O)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C)C
• InChI: InChI=1S/C13H30O6P2/c1-10(2)16-20(14,17-11(3)4)9-21(15,18-12(5)6)19-13(7)8/h10-13H,9H2,1-8H3
• InChIKey: ODTQUKVFOLFLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl]methyl}phosphonate
• IUPAC传统名: diisopropyl (diisopropoxyphosphoryl)methylphosphonate
• 别名: 亚甲基二磷酸四异丙酯; Tetraisopropyl (methylene)bisphosphonate; Methylenediphosphonic acid tetraisopropyl ester; Methylenephosphonic acid tetraisopropyl ester; Tetraisopropyl methylenediphosphonate

登记号

• CAS号: 1660-95-3
• EC号: 216-765-0
• MDL号: MFCD00015021
• Beilstein号: 1080180
• PubChem SID: 24866704; 162039929
• PubChem CID: 74266

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8761985
• LogD (pH = 7.4): 2.8761985
• Log P: 2.8761985
• 摩尔折射率: 82.4773 cm^3
• 极化性: 34.123604 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 122-124°C/1.5mm; 155 °C/0.5 mmHg(lit.)
• 闪点: 160 °C; 160°C(320°F); 320 °F
• 密度: 1.08 g/mL at 25 °C(lit.); 1.080
• 折射率: 1.4340; n20/D 1.431(lit.)

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 41
• 安全公开号: 26-36; 26-39-60
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H318
• GHS警示性声明: P280-P305 + P351 + P338; P280-P305+P351+P338-P310
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: CH2[P(O)[OCH(CH3)2]2]2

详细说明

Sigma Aldrich - 426431

包装
25 mL in glass bottle

参考文献

• Horner-Wadsworth-Emmons olefination (see Appendix 1) with carbonyl compounds yields vinylphosphonates: Synth. Commun., 10, 299 (1980). A synthesis of allenes via a double HWE olefination has been described: Tetrahedron, 58, 83 (2002):
  
• gem-Bisphosphonates have application in bone tissue therapy: Synthesis, 661 (1991).