ethyl 2-[bis(propan-2-yloxy)phosphoryl]acetate

• ChemBase编号: 150576
• 分子式: C10H21O5P
• 平均质量: 252.244501
• 单一同位素质量: 252.1126604
• SMILES: CCOC(=O)CP(=O)(OC(C)C)OC(C)C
• Canonical SMILES: CCOC(=O)CP(=O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C10H21O5P/c1-6-13-10(11)7-16(12,14-8(2)3)15-9(4)5/h8-9H,6-7H2,1-5H3
• InChIKey: YZEWJYIDAAGEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[bis(propan-2-yloxy)phosphoryl]acetate
• IUPAC传统名: ethyl 2-(diisopropoxyphosphoryl)acetate
• 别名: 二异丙基(乙氧基羰甲基)磷酸酯; Ethyl (diisopropyl phosphono)acetate; Diisopropyl (ethoxycarbonylmethyl)phosphonate

登记号

• CAS号: 24074-26-8
• MDL号: MFCD00075267
• PubChem SID: 162244737; 24861175
• PubChem CID: 1800506

理论计算性质

• Acid pKa: 17.37997
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4475818
• LogD (pH = 7.4): 1.4475818
• Log P: 1.4475818
• 摩尔折射率: 60.4511 cm^3
• 极化性: 24.684145 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 142-143 °C/11 mmHg(lit.)
• 闪点: 113 °C; 235.4 °F
• 密度: 1.06 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.427(lit.)

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: 36/37/38
• 安全公开号: 26-37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%
• 线性分子式: C2H5O2CCH2P(O)[OCH(CH3)2]2

详细说明

Sigma Aldrich - 343560

包装
5 g in glass bottle
Application
Reactant for:
• Preparation of spiroimine ring fragment of spirolides via stereoselective intermolecular Diels-Alder and aza-Wittig cyclization1
• Katsuki-Sharpless epoxidation reaction2
• Preparation of nine-membered diallylic sulfonamides as chiral building blocks3
• Alpha-phosphono lactams for subsequent Wadsworth-Emmons olefination, and Suzuki coupling reactions to yield diverse pyrrolidinone compounds4
• Synthesis of galactosylceramide analog that induces Th1-biased responses in human (NKT) cells5
• Stereoselective total synthesis of the ionophore antibiotic zincophorin (M144255)6