(1E)-1,3-diphenyltriaz-1-ene

• ChemBase编号: 33397
• 分子式: C12H11N3
• 平均质量: 197.23584
• 单一同位素质量: 197.09529737
• SMILES: N(=N\c1ccccc1)/Nc1ccccc1
• Canonical SMILES: c1ccc(cc1)N/N=N/c1ccccc1
• InChI: InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14)
• InChIKey: ALIFPGGMJDWMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1E)-1,3-diphenyltriaz-1-ene; 1,3-diphenyltriaz-1-ene
• IUPAC传统名: (1E)-1,3-diphenyltriaz-1-ene; 1,3-diphenyl-1-triazene
• 别名: (1E)-1,3-Diphenyltriaz-1-ene; 1,3-diphenyltriaz-1-ene; Diazoaminobenzene; 1,3-Diphenyltriazene

登记号

• CAS号: 136-35-6
• EC号: 205-240-1
• MDL号: MFCD00003021
• PubChem SID: 160996704; 24846930
• PubChem CID: 8689

理论计算性质

• Acid pKa: 19.171627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9220102
• LogD (pH = 7.4): 3.922015
• Log P: 3.9220152
• 摩尔折射率: 65.3833 cm^3
• 极化性: 22.73485 Å^3
• 极化表面积: 36.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 96 - 98°C
• 沸点: 146 °C(lit.)
• 蒸汽密度: 6.8 (vs air)
• 疏水性(logP): 3.77

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: XY2625000
• 欧盟危险性物质标志: 爆炸性(Explosive) (E); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 1-5-20/21/22-36/37/38
• 安全公开号: 15-26-27-36/37/39
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: 95%
• 线性分子式: C6H5NHN=NC6H5

详细说明

Sigma Aldrich - 109665

Application
Diazoaminobenzene is an azo compound used as an intermediate, complexing agent, and polymer additive. DAAB is a manufacturing intermediate that metabolizes primarily to known carcinogens, benzene and aniline. DAAB has been identified as an impurity in a number of dyes and coloring agents.