(1H-1,2,3-benzotriazol-1-ylmethyl)(triphenyl-λ5-phosphanylidene)amine

• ChemBase编号: 145950
• 分子式: C25H21N4P
• 平均质量: 408.434801
• 单一同位素质量: 408.15038332
• SMILES: c1ccc(cc1)P(=NCn1c2ccccc2nn1)(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)P(=NCn1nnc2c1cccc2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H21N4P/c1-4-12-21(13-5-1)30(22-14-6-2-7-15-22,23-16-8-3-9-17-23)26-20-29-25-19-11-10-18-24(25)27-28-29/h1-19H,20H2
• InChIKey: IOSUDUVEOWKKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,2,3-benzotriazol-1-ylmethyl)(triphenyl-λ^5-phosphanylidene)amine
• IUPAC传统名: (1,2,3-benzotriazol-1-ylmethyl)(triphenyl-λ^5-phosphanylidene)amine
• 别名: 三甲基氯化亚砜; 1-[[(Triphenylphosphoranylidene)amino]methyl]benzotriazole; Betmip; N-(Triphenylphosphoranylidene)-1H-benzotriazole-1-methanamine

登记号

• CAS号: 124316-00-3
• MDL号: MFCD00274644
• PubChem SID: 162240150; 24868307
• PubChem CID: 3828057

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.5227675
• LogD (pH = 7.4): 6.5424433
• Log P: 6.5427
• 摩尔折射率: 132.1342 cm^3
• 极化性: 48.369358 Å^3
• 极化表面积: 43.07 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: 116-122 °C(lit.)

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
• 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: 90%
• 杂质: 10% N-(triphenylphosphoranylidene)-2H-benzotriazole-2-methanamine
• Empirical Formula (Hill Notation): C25H21N4P

详细说明

Sigma Aldrich - 446939

包装
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Grignard reaction1
• Preparation of N,N-Bis(but-3-enyl)amines via aza-Wittig reaction with aldehydes, followed by a double Grignard reaction with allylmagnesium bromide2
• Organic synthesis of N-alkyliminophosphoranes and a-functionalized N-alkyliminophosphoranes3