tert-butyl (E)-[cyano(phenyl)methylidene]amino carbonate

• ChemBase编号: 295523
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: CC(C)(C)OC(=O)O/N=C(/C#N)\c1ccccc1
• Canonical SMILES: N#C/C(=N/OC(=O)OC(C)(C)C)/c1ccccc1
• InChI: InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3/b15-11-
• InChIKey: QQWYQAQQADNEIC-PTNGSMBKSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (E)-[cyano(phenyl)methylidene]amino carbonate
• IUPAC传统名: tert-butyl (E)-[cyano(phenyl)methylidene]amino carbonate
• 别名: 2-(叔-丁氧基碳酰胺)-2-苯乙腈; 2-(Boc-oxyimino)-2-phenylacetonitrile; 2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile; Boc-ON

登记号

• CAS号: 58632-95-4
• EC号: 261-370-9
• MDL号: MFCD00001863
• Beilstein号: 2217296
• PubChem SID: 180681054
• PubChem CID: 5868400

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5407264
• LogD (pH = 7.4): 3.5407267
• Log P: 3.5407267
• 摩尔折射率: 65.6374 cm^3
• 极化性: 25.248407 Å^3
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 86-89°C

安全信息

• 保存注意事项: Moisture Sensitive
• RTECS编号: DA0513600
• 欧盟危险性物质标志: X
• 联合国危险货物编号: UN3439
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 9-26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS06
• GHS危险声明: H331-H302-H312-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

• Reagent for the preparation of Boc-derivatives of amino acids, preferred on safety grounds to the unstable t-butyl azidoformate. In aqueous dioxane and in the presence of triethylamine as base, reaction is rapid at room temperature. The organic by-product, 2-hydroxyimino-2-phenylacetonitrile is easily removed by extraction into an organic phase: Tetrahedron Lett., 4393 (1975); Bull. Chem. Soc. Jpn., 50, 718 (1977). See Appendix 6.