dibenzyl chloromethyl phosphate

• ChemBase编号: 157512
• 分子式: C15H16ClO4P
• 平均质量: 326.711901
• 单一同位素质量: 326.0474733
• SMILES: c1ccc(cc1)COP(=O)(OCc1ccccc1)OCCl
• Canonical SMILES: ClCOP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C15H16ClO4P/c16-13-20-21(17,18-11-14-7-3-1-4-8-14)19-12-15-9-5-2-6-10-15/h1-10H,11-13H2
• InChIKey: FVTHQGOGQRTOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dibenzyl chloromethyl phosphate
• IUPAC传统名: dibenzyl chloromethyl phosphate
• 别名: 二苯基氯甲基磷酸酯; Dibenzyl (chloromethyl) phosphate; Dibenzyl chloromethyl phosphate

登记号

• CAS号: 258516-84-6
• MDL号: MFCD16652586
• PubChem SID: 162251649
• PubChem CID: 11484214

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1764817
• LogD (pH = 7.4): 4.1764817
• Log P: 4.1764817
• 摩尔折射率: 81.9634 cm^3
• 极化性: 32.65923 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97.0%; ≥97.0% (HPLC); 95+%
• 其他组分: 1% tri-Butylamine as stabilizer
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C15H16ClO4P

详细说明

Sigma Aldrich - 86546

Application
Synthesis of water-soluble prodrugs of lipophilic alcohols, phenols and amines. This compound is an improved derivative of the well known Di-tert-butyl chloromethyl phosphate. So it can be detected more easily by HPLC-UV, because of higher stability, higher yields and better UV-activity.