5,5-dimethyl-1,3,2λ5-dioxaphosphinan-2-one

• ChemBase编号: 150253
• 分子式: C5H11O3P
• 平均质量: 150.112801
• 单一同位素质量: 150.04458084
• SMILES: CC1(COP(=O)OC1)C
• Canonical SMILES: CC1(C)COP(=O)OC1
• InChI: InChI=1S/C5H11O3P/c1-5(2)3-7-9(6)8-4-5/h9H,3-4H2,1-2H3
• InChIKey: QHXZLTUNAVKFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1,3,2λ^5-dioxaphosphinan-2-one
• IUPAC传统名: 5,5-dimethyl-1,3,2λ^5-dioxaphosphinan-2-one
• 别名: 5,5-二甲基-1,3,2-二氧磷杂环己烷-2-酮; 2,2-Dimethylpropane-1,3-diol cyclic phosphonate; Cyclic 2,2-dimethyltrimethylene phosphonate; Neopentylene phosphite; Neopentylglycol hydrogen phosphite; 5,5-Dimethyl-1,3,2-dioxaphosphorinan-2-one

登记号

• CAS号: 4090-60-2
• EC号: 223-832-8
• PubChem SID: 162244414; 24878543
• PubChem CID: 6335186

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.9882
• LogD (pH = 7.4): 0.9882
• Log P: 0.9882
• 摩尔折射率: 33.1924 cm^3
• 极化性: 13.97792 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 51-56 °C(lit.)
• 闪点: 109 °C; 228.2 °F

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, 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 1759 8/PG 3

产品相关信息

• 纯度: 96%
• Empirical Formula (Hill Notation): C5H11O3P

详细说明

Sigma Aldrich - 541524

包装
5 g in glass bottle
Application
Reactant for:
• Palladium(I) catalyzed addition of P(O)-H bonds1
• Highly regioselective modified Pudovik addition reaction2
• Radical reactions mediated by manganese(III) acetate3
• Stable cyclic DEPMPO derivatives as mechanistic markers of stereoselective hydroxyl radical adduct formation in biological systems4
• Copper-catalyzed aerobic oxidative dehydrogenative coupling reactions5
• Bisphosphonates/phosphanamidates as anticancer agents6