N'-[(tert-butoxy)carbonyl](tert-butoxy)carbohydrazide

• ChemBase编号: 148717
• 分子式: C10H20N2O4
• 平均质量: 232.2768
• 单一同位素质量: 232.14230713
• SMILES: CC(C)(C)OC(=O)NNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O4/c1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6/h1-6H3,(H,11,13)(H,12,14)
• InChIKey: TYSZETYVESRFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(tert-butoxy)carbonyl](tert-butoxy)carbohydrazide
• IUPAC传统名: N'-(tert-butoxycarbonyl)tert-butoxycarbohydrazide
• 别名: 二叔丁基叠氮草酸; 叠氮草酸二叔丁酯; 叠氮二羧酸二叔丁酯; tert-Butyl hydrazodiformate; Di-tert-butyl hydrazodiformate; N'-[(tert-butoxy)carbonyl](tert-butoxy)carbohydrazide; N,N'-Di-tert-butoxycarbonylhydrazine; Di-tert-butyl hydrazodiformate; Di-tert-butyl hydrazodicarboxylate

登记号

• CAS号: 16466-61-8
• EC号: 240-512-3
• MDL号: MFCD00015000
• Beilstein号: 1794023
• PubChem SID: 24848470; 162242892
• PubChem CID: 85431

理论计算性质

• Acid pKa: 11.063456
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7267629
• LogD (pH = 7.4): 1.7266848
• Log P: 1.7267638
• 摩尔折射率: 58.1902 cm^3
• 极化性: 23.040113 Å^3
• 极化表面积: 76.66 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: 123 - 126°C; 123-126 °C (dec.)(lit.); 123-126°C
• 疏水性(logP): 1.306

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
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98+%
• 线性分子式: [NHCO2C(CH3)3]2

详细说明

Sigma Aldrich - 140465

包装
10 g in poly bottle

参考文献

• Effective catalyst, in combination with CuCl : phenanthroline, for the aerobic oxidation of a variety of alcohols, aliphatic primary or secondary, benzylic or allylic to aldehydes or ketones. The method has potential as an ecologically benign process, since water is the only by-product: J. Org. Chem., 64, 2433 (1999):