4-[(E)-2-(4-isothiocyanatophenyl)diazen-1-yl]-N,N-dimethylaniline

• ChemBase编号: 52398
• 分子式: C15H14N4S
• 平均质量: 282.36346
• 单一同位素质量: 282.09391747
• SMILES: N(=N\c1ccc(cc1)N=C=S)/c1ccc(cc1)N(C)C
• Canonical SMILES: S=C=Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C15H14N4S/c1-19(2)15-9-7-14(8-10-15)18-17-13-5-3-12(4-6-13)16-11-20/h3-10H,1-2H3/b18-17+
• InChIKey: OSWZKAVBSQAVFI-ISLYRVAYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-2-(4-isothiocyanatophenyl)diazen-1-yl]-N,N-dimethylaniline; 4-[2-(4-isothiocyanatophenyl)diazen-1-yl]-N,N-dimethylaniline
• IUPAC传统名: 4-[(E)-2-(4-isothiocyanatophenyl)diazen-1-yl]-N,N-dimethylaniline; 4-[2-(4-isothiocyanatophenyl)diazen-1-yl]-N,N-dimethylaniline
• 别名: 4-二甲氨基偶氮苯-4'-异硫氰酸酯; 4-(N,N-Dimethylamino)azobenzene-4'-isothiocyanate; 4-(Dimethylamino)azobenzene-4′-isothiocyanate; 4-(4-Isothiocyanatophenylazo)-N,N-dimethylaniline; 4-Dimethylaminoazobenzene-4'-isothiocyanate; DABITC; 4-N,N-DIMETHYLAMINOAZOBENZENE-4'-ISOTHIOCYANATE

登记号

• CAS号: 7612-98-8
• EC号: 231-521-3
• MDL号: MFCD00004812
• Beilstein号: 752568
• PubChem SID: 162057161; 24859100; 24864333
• PubChem CID: 82084

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.503783
• LogD (pH = 7.4): 5.5089426
• Log P: 5.5090084
• 摩尔折射率: 91.8685 cm^3
• 极化性: 32.094166 Å^3
• 极化表面积: 40.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: dioxane: soluble20 mg/mL, clear, red
• 熔点: 167-171 °C; 167-171 °C(lit.); 169-171°C; 169-171°C

安全信息

• 保存条件: 2-8°C, Desiccate
• 保存注意事项: IRRITANT; Moisture Sensitive
• RTECS编号: NX9125000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/22-36/37/38; 42
• 安全公开号: 22-24/25; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H332-H315-H319-H335; H317-H334
• GHS警示性声明: P261-P280-P342 + P311; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥99.0% (NT); 97%
• 燃烧残渣: ≤0.1%
• 干燥失重: ≤0.05% loss on drying, 20 °C (HV)
• 线性分子式: SCNC6H4N=NC6H4N(CH3)2

详细说明

MP Biomedicals - 02150930

Dark orange crystals
Useful as a coloring reagent in the two-dimensional TLC identifications of amino acids. Also a chromophoric reagent for sensitive protein sequence analysis.

Sigma Aldrich - 39065

Other Notes
Chromophoric reagent for high-sensitivity protein sequence analysis1,2

Sigma Aldrich - 317802

包装
1 g in glass bottle
250 mg in glass bottle

参考文献

• J.Y. Chang, Methods Enzymol. , 91 : 79 (1983).