triphenyl(pyridin-2-ylmethyl)phosphanium chloride hydrochloride

• ChemBase编号: 148204
• 分子式: C24H22Cl2NP
• 平均质量: 426.317941
• 单一同位素质量: 425.0866917
• SMILES: c1ccc(cc1)[P+](Cc1ccccn1)(c1ccccc1)c1ccccc1.Cl.[Cl-]
• Canonical SMILES: c1ccc(nc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl.[Cl-]
• InChI: InChI=1S/C24H21NP.2ClH/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21;;/h1-19H,20H2;2*1H/q+1;;/p-1
• InChIKey: JHQWTRCLYUFMSJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: triphenyl(pyridin-2-ylmethyl)phosphanium chloride hydrochloride
• IUPAC传统名: triphenyl(pyridin-2-ylmethyl)phosphanium chloride hydrochloride
• 别名: 三苯(2-吡啶基甲基)膦氯 盐酸盐; Triphenyl(2-pyridylmethyl)phosphonium chloride hydrochloride

登记号

• CAS号: 99662-46-1
• MDL号: MFCD00674065
• PubChem SID: 162242381; 24869944
• PubChem CID: 16213046

理论计算性质

• Acid pKa: 16.61647
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.003008
• LogD (pH = 7.4): 5.008438
• Log P: 5.0085077
• 摩尔折射率: 109.2531 cm^3
• 极化性: 43.120716 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 249-254 °C(lit.); 249-254°C

安全信息

• 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; 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C24H21ClNP · HCl

详细说明

Sigma Aldrich - 462136

包装
5 g in glass bottle
Application
Reactant for:
• Isomerization reactions1
• Preparation of catechol derivatives as fluorescent chemosensors for wide-range pH detection2
• Preparation of naphthalene derivatives as human cytomegalovirus (HCMV) protease inhibitors3