2,4,6-trinitrobenzene-1-sulfonic acid

• ChemBase编号: 125218
• 分子式: C6H3N3O9S
• 平均质量: 293.16772
• 单一同位素质量: 292.95899969
• SMILES: O=S(=O)(O)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)
• InChIKey: NHJVRSWLHSJWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trinitrobenzene-1-sulfonic acid
• IUPAC传统名: trinitrobenzenesulfonic acid
• 别名: 2,4,6-三硝基苯磺酸 溶液; Picrylsulfonic acid; Trinitrobenzene sulfonate; TNBS; 2,4,6-Trinitrobenzenesulfonic acid; 2,4,6-Trinitrobenzenesulfonic acid solution; Picrylsulfonic acid solution

登记号

• CAS号: 2508-19-2
• MDL号: MFCD00064382
• Beilstein号: 572358
• PubChem SID: 162219568; 24898307; 24889733; 24889732
• PubChem CID: 11045
• CHEBI ID: 53063
• Chemspider ID: 10577
• 维基百科标题: 2,4,6-Trinitrobenzenesulfonic_acid

理论计算性质

• Acid pKa: -3.4972036
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.4022936
• LogD (pH = 7.4): -1.4022937
• Log P: 0.9741051
• 摩尔折射率: 55.642 cm^3
• 极化性: 21.308645 Å^3
• 极化表面积: 183.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 136.4 °F; 58 °C
• 密度: 0.955 g/cm^3; 1.14 g/mL at 20 °C
• 折射率: n20/D 1.431

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 0386; 2265; 3265
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3; 8
• 联合国危险货物包装类别(PG): 1; 2; 3
• 危险公开号: 1-22-36/38-43; 1-25-34-43; 61-20/21-36-43; R11 R36/38
• 安全公开号: 26-35-36/37; 26-35-36/37/39-45; 53-26-36/37-45; R
• GHS危险品标识: GHS02; GHS05; GHS07; GHS08
• GHS警示词: Danger
• NFPA704:
  

  4

  2

  4

  OX
• GHS危险声明: H226-H312 + H332-H315-H317-H319-H360D; H302-H314-H317
• GHS警示性声明: P201-P280-P305 + P351 + P338-P308 + P313; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2265 3/PG 3; UN 3265 8/PG 1; UN 3265 8/PG 2
• 欧盟补充危害声明: Explosive when dry.
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: 95+%
• 浓度: ~1 M in H2O; ~1% in DMF; 1 M in H2O; 5 % (w/v) in H2O
• 级别: purum
• 适用性: suitable for determination of primary amines
• 运输包装: dry ice
• abs.: ε/340 nm ≤6.5 × 102 M-1cm-1
• Empirical Formula (Hill Notation): C6H3N3O9S

详细说明

Sigma Aldrich - 92823

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
Hydrophilic modifying reagent.1 Derivatives with amino compounds can be regenerated with hydrazine.2
Caution
decomposes when stored at temperatures ≥0°C with precipitate formation (picric acid)
Other Notes
Sales restrictions may apply

Sigma Aldrich - P2297

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
Hydrophilic modifying reagent.1 Derivatives with amino compounds can be regenerated with hydrazine.2

Sigma Aldrich - 92824

Application
Hydrophilic modifying reagent.1 Derivatives with amino compounds can be regenerated with hydrazine.2
Other Notes
Reagent used in a micro-test for detecting incomplete coupling in solid-phase peptide synthesis3

Sigma Aldrich - 92822

Application
Hydrophilic modifying reagent.1 Derivatives with amino compounds can be regenerated with hydrazine.2
Caution
decomposes when stored at temperatures ≥0°C with precipitate formation (picric acid)
Other Notes
Sales restrictions may apply