N,N-dimethyl-4-nitrosoaniline

• ChemBase编号: 87433
• 分子式: C8H10N2O
• 平均质量: 150.1778
• 单一同位素质量: 150.07931295
• SMILES: N(=O)c1ccc(cc1)N(C)C
• Canonical SMILES: O=Nc1ccc(cc1)N(C)C
• InChI: InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3
• InChIKey: CMEWLCATCRTSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-nitrosoaniline
• IUPAC传统名: NDMA
• 别名: N,N-二甲基-4-亚硝基苯胺; 1-(Dimethylamino)-4-nitrosobenzene; N,N-Dimethyl-4-nitrosoaniline; 4-Nitroso-N,N-dimethylaniline; N,N-Dimethyl-4-nitrosoaniline

登记号

• CAS号: 138-89-6
• EC号: 205-343-1
• MDL号: MFCD00002063
• Beilstein号: 607293
• 默克索引号: 146638
• PubChem SID: 162074512; 24893522
• PubChem CID: 8749

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1580286
• LogD (pH = 7.4): 2.1589854
• Log P: 2.1589978
• 摩尔折射率: 46.06 cm^3
• 极化性: 16.151865 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 84-87°C; 85-87 °C(lit.); 85-87°C
• 密度: 1.150

安全信息

• 保存注意事项: Highly Flammable/Toxic/Carcinogenic
• RTECS编号: BX7175000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 1369; UN1369
• 德国WGK号: 3
• 联合国危险货物等级: 4.2
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-24/25-33-40; 11-25-36/37/38-43
• 安全公开号: 16-20-27-36/37-45; 16-26-36/37-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H228-H251-H301-H310-H351-H373; H251-H301-H315-H317-H319-H335
• GHS警示性声明: P210-P241-P301+P310-P361-P405-P501A; P235 + P410-P261-P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1369 4.2/PG 2

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: ONC6H4N(CH3)2

详细说明

Sigma Aldrich - D172405

包装
25, 100 g in glass bottle

参考文献

• Reagent for the conversion of toluenes with activated methyl groups to aldehydes, by condensation and subsequent hydrolysis of the imine: Org. Synth. Coll., 2, 223 (1943):
  
• Similarly, converts benzylpyridinium salts to aldehydes (Krohnke reaction): Org. Synth. Coll., 5, 825 (1973).