phenoxy(phenylamino)phosphinoyl chloride

• ChemBase编号: 103453
• 分子式: C12H11ClNO2P
• 平均质量: 267.648001
• 单一同位素质量: 267.02159291
• SMILES: ClP(=O)(Nc1ccccc1)Oc1ccccc1
• Canonical SMILES: ClP(=O)(Oc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C12H11ClNO2P/c13-17(15,14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,14,15)
• InChIKey: ZUQYQPGYEFBITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenoxy(phenylamino)phosphinoyl chloride
• IUPAC传统名: phenoxy(phenylamino)phosphinoyl chloride
• 别名: N-苯基磷氨基氯化苯; 3P-Cl; Phenyl N-Phenyl-chlorophosphoramidate; PHENYL N-PHENYL-PHOSPHORAMIDOCHLORIDATE; N-Phenylphosphoramidochloridic acid phenyl ester; Phenyl N-phenylphosphoramidochloridate; Phenyl phenylphosphoramidochloridate

登记号

• CAS号: 51766-21-3
• EC号: 257-400-5
• MDL号: MFCD00003029
• PubChem SID: 162090596; 24850351
• PubChem CID: 103959

理论计算性质

• Acid pKa: 12.384188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0879624
• LogD (pH = 7.4): 3.0879662
• Log P: 3.0879703
• 摩尔折射率: 68.6932 cm^3
• 极化性: 26.88193 Å^3
• 极化表面积: 38.33 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

• 熔点: 132-134 °C(lit.)

安全信息

• 保存条件: 0°C
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99%; 95+%
• 线性分子式: C6H5NHP(O)(Cl)OC6H5

详细说明

MP Biomedicals - 02151842

Crystalline
Phosphorylation reagent for oligonucleotide synthesis.

Sigma Aldrich - 174602

包装
5 g in glass bottle
Application
Reactant for synthesis of:
• Resin-immobilized actinide ligands1
• Carboxylic acid anhydrides and their derivatives2
• Thiadiaminooxopyrimidine derivatives for antitumor activity3
• Polyanhydrides via dehydrative coupling agents4Reactant for:
• One-pot conversion of pyrimidinones to pyrimidines5
• Conversion to alkyl Ph diester6Catalyst for polymerization reactions7Involved in biological studies for chymotrypsin binding and inhibition8

参考文献

• Synthesis, 185 (1976).
• Chem. Commun., 772 (1976).