[(methoxymethyl)(phenyl)phosphoroso]benzene

• ChemBase编号: 149515
• 分子式: C14H15O2P
• 平均质量: 246.241461
• 单一同位素质量: 246.08096635
• SMILES: COCP(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: COCP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3
• InChIKey: OEPKDBQOTLDTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(methoxymethyl)(phenyl)phosphoroso]benzene
• IUPAC传统名: [methoxymethyl(phenyl)phosphoroso]benzene
• 别名: 二苯基(甲氧基甲基)氧化膦; (甲氧基甲基)二苯基氧化膦; ( 甲氧基甲基)二苯基磷氧; Diphenyl(methoxymethyl)phosphine oxide; (Methoxymethyl)diphenylphosphine oxide

登记号

• CAS号: 4455-77-0
• EC号: 224-704-4
• MDL号: MFCD00015451
• Beilstein号: 649558
• PubChem SID: 162243680; 24866971; 24868881
• PubChem CID: 78203

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3126
• LogD (pH = 7.4): 3.3126
• Log P: 3.3126
• 摩尔折射率: 69.328 cm^3
• 极化性: 27.714018 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: methylene chloride: soluble0.1 g/mL, clear
• 熔点: 114-120°C; 115-117 °C; 115-117 °C(lit.)

安全信息

• RTECS编号: SZ0199360
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; 22-36/37/38
• 安全公开号: 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: H302
• GHS警示性声明: P264-P270-P301+P312-P330-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (CH); 98%; 98+%
• 级别: purum
• 线性分子式: (C6H5)2P(O)CH2OCH3

详细说明

Sigma Aldrich - 454087

包装
10 g in glass bottle
Application
Catalyst for:
• Molybdenum hexacarbonyl-mediated Pauson-Khand reactions1
• Rhodium-catalyzed hydroformylation reaction2

Sigma Aldrich - 43115

Other Notes
Horner-Wittig 试剂，用于制备乙烯基甲醚3,4,5,6
Application
Catalyst for:
• Molybdenum hexacarbonyl-mediated Pauson-Khand reactions1
• Rhodium-catalyzed hydroformylation reaction2

参考文献

• Horner olefination with aldehydes and ketones gives vinyl ethers (and hence higher aldehydes). The method is reported to be superior to the Wittig alternative. The two diastereoisomeric adducts can also be isolated and each converted to a single stereoisomer of the enol ether: J. Chem. Soc., Perkin 1, 3099 (1979):