diethyl [(methylsulfanyl)methyl]phosphonate

• ChemBase编号: 74937
• 分子式: C6H15O3PS
• 平均质量: 198.220261
• 单一同位素质量: 198.04795197
• SMILES: P(=O)(OCC)(OCC)CSC
• Canonical SMILES: CSCP(=O)(OCC)OCC
• InChI: InChI=1S/C6H15O3PS/c1-4-8-10(7,6-11-3)9-5-2/h4-6H2,1-3H3
• InChIKey: RAABCCZMKIIGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [(methylsulfanyl)methyl]phosphonate
• IUPAC传统名: diethyl (methylsulfanyl)methylphosphonate
• 别名: 甲硫甲基膦酸二乙酯; 甲硫甲基磷酸二乙酯; [(Methylthio)methyl]phosphonic acid diethyl ester; Diethyl (methylthiomethyl)phosphonate; Diethyl(methylthiomethyl)phosphonate; Methylthiomethylphosphonic acid diethyl ester; Diethyl methylthiomethylphosphonate

登记号

• CAS号: 28460-01-7
• MDL号: MFCD00015131
• Beilstein号: 1705833
• PubChem SID: 162039855; 24862686
• PubChem CID: 520377

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.4758683
• LogD (pH = 7.4): 1.4758683
• Log P: 1.4758683
• 摩尔折射率: 47.8302 cm^3
• 极化性: 19.572088 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: 119-120 °C/10 mmHg(lit.); 70-72°C/0.2mm
• 闪点: 101°C(213°F); 102 °C; 215.6 °F
• 密度: 1.13 g/mL at 25 °C(lit.); 1.130
• 折射率: 1.4660; n20/D 1.465(lit.)

安全信息

• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38; 36/37/38
• 安全公开号: 26-37/39; 9-26-36/37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 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: 96%; 97%
• 线性分子式: CH3SCH2P(O)(OC2H5)2

详细说明

Sigma Aldrich - 366668

包装
25 g in glass bottle
Application
Reactant for:
• Synthesis of (+)-minfiensine via organocatalytic Diels-Alder/amine cyclization and 6-exo-dig radical cyclization1
• Preparation of fused nitrogen, sulfur, and phosphorus containing-heterocycles and relevant difurylpyridazine phosphonates with antimicrobial activity2
• Preparation of phosphorus and sulfur stereoisomers of Et menthyl [(methylsulfinyl)methyl]phosphonate3