diethyl (cyclopropylmethyl)phosphonate

• ChemBase编号: 141941
• 分子式: C8H17O3P
• 平均质量: 192.192541
• 单一同位素质量: 192.09153103
• SMILES: CCOP(=O)(CC1CC1)OCC
• Canonical SMILES: CCOP(=O)(CC1CC1)OCC
• InChI: InChI=1S/C8H17O3P/c1-3-10-12(9,11-4-2)7-8-5-6-8/h8H,3-7H2,1-2H3
• InChIKey: SEZHIFQWGROIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (cyclopropylmethyl)phosphonate
• IUPAC传统名: diethyl cyclopropylmethylphosphonate
• 别名: 环丙基甲基膦酸二乙酯; Diethyl cyclopropylmethyl phosphonate

登记号

• CAS号: 863975-37-5
• MDL号: MFCD00224287
• PubChem SID: 162236173; 24882740
• PubChem CID: 16217709

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3673112
• LogD (pH = 7.4): 1.3673112
• Log P: 1.3673112
• 摩尔折射率: 47.7056 cm^3
• 极化性: 19.44693 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 60 °C/0.125 mmHg(lit.)
• 闪点: 101 °C; 213.8 °F
• 密度: 1.023 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.4380(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 97%
• 线性分子式: C3H5CH2P(O)(OCH2CH3)2

详细说明

Sigma Aldrich - 635820

包装
1 g in glass bottle
Application
Reactant for:
• Preparation of alkyldichlorophosphine via chlorination reaction under mild conditions1Structural characteristics:
• Intramolecular hydrogen binding via "banana" bonds between a H atom belonging to the phosphino group and the edge of the cyclopropyl ring2