1,3,5-triphenyl-1,3,5-triazinane

• ChemBase编号: 302154
• 分子式: C21H21N3
• 平均质量: 315.41154
• 单一同位素质量: 315.17354769
• SMILES: c1ccc(cc1)N1CN(CN(C1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CN(CN(C1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15H,16-18H2
• InChIKey: VASMRQAVWVVDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-triphenyl-1,3,5-triazinane
• IUPAC传统名: 1,3,5-triphenyl-1,3,5-triazinane
• 别名: 六氢-1,3,5-三苯基-1,3,5-三嗪; Formanil trimer; Hexahydro-1,3,5-triphenyl-s-triazine; Hexahydro-1,3,5-triphenyl-1,3,5-triazine

登记号

• CAS号: 91-78-1
• EC号: 202-097-7
• MDL号: MFCD00043590
• Beilstein号: 91510

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.059597
• LogD (pH = 7.4): 6.059597
• Log P: 6.059597
• 摩尔折射率: 99.9813 cm^3
• 极化性: 37.794865 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 190-192°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98%

参考文献

• In the presence of TiCl₄, behaves as a source of the reactive species N-methyleneaniline (N-phenylmethanimine) which reacts with TMS cyanide to give anilinoacetonitrile: Synth. Commun., 21, 155 (1991), with TMS azide to give anilinomethyl azide: Synth. Commun., 25, 969 (1995), and allyltrimethysilane to give a tetrahydroquinoline: J. Chem. Soc., Perkin 1, 2631 (1995):