1H-1,2,3-benzotriazole

• ChemBase编号: 76548
• 分子式: C6H5N3
• 平均质量: 119.124
• 单一同位素质量: 119.04834718
• SMILES: [nH]1c2ccccc2nn1
• Canonical SMILES: c1ccc2c(c1)[nH]nn2
• InChI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
• InChIKey: QRUDEWIWKLJBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-1,2,3-benzotriazole
• IUPAC传统名: benzotriazole
• 别名: 1,2,3-苯并三氮唑; 1H-苯并三氮唑; 苯并三氮唑; 苯骈三氮唑; 1H-苯并三唑; 1,2,3-1H-Benzotriazole; 1,2,3-Triaza-1H-indene; 1,2-Aminoazophenylene; 1H-1,2,3-Benzotriazole; 2,3-Diazaindole; Azimidobenzene; Aziminobenzene; BLS 1326; Benzisotriazole; NSC 3058; Rusmin R; Seetec BT; 1H-Benzotriazole; Benzotriazole; Benzotriazole solution; 1H-Benzotriazole; 1,2,3-Benzotriazole; 1H-Benzotriazole; BENZOTRIAZOLE; 1H-Benzotriazol; 1,2,3-Benzotriazol; BtaH; 1H-Benzo[d][1,2,3]triazole

登记号

• CAS号: 95-14-7
• EC号: 202-394-1
• MDL号: MFCD00005699
• Beilstein号: 112133
• 默克索引号: 141108
• PubChem SID: 24891562; 24847810; 162041452
• PubChem CID: 7220
• CHEMBL: 84963
• Chemspider ID: 6950
• 维基百科标题: Benzotriazole

理论计算性质

• Acid pKa: 8.626428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3009604
• LogD (pH = 7.4): 1.276864
• Log P: 1.3012822
• 摩尔折射率: 34.0581 cm^3
• 极化性: 13.782541 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; soluble in water (20 g/L); Water
• 外观: Off-White to Tan Solid; solid
• 熔点: 100 °C ; 94-99 °C; 95-97°C; 95-99 °C; 96-99°C; 97-99 °C(lit.); 98.5°C; 98-99°C
• 沸点: 201-204°C/15mm; 204°C/15mm; 350 °C
• 闪点: 170 °C; 212°C; 212°C(413°F); 338 °F
• 密度: 1.36 g/mL ; 1.360
• 蒸汽压: 0.04 mmHg ( 20 °C)
• 蒸汽密度: 4.1 (vs air)
• pKa: 8.2
• pKb: < 0

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful/Irritant
• RTECS编号: DM1225000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 20/22-36-52/53; R:22-36/37/38; R20/22 R36 R52/53
• 安全公开号: –; 26-36/37-61; 9-26-36-60-61; S:25-26-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 主要危害: XN
• GHS危险声明: H302 + H332-H319-H412; H302-H332-H319-H402-H412
• GHS警示性声明: P273-P305 + P351 + P338; P280H-P273-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (GC); ≥98.0% (N); ≥99% (N); ≥99.0%; ≥99.0% (NT); 97%; 98%; 99%
• 级别: analytical standard; purum; reagent grade; ReagentPlus®
• 燃烧残渣: ~0.5%; ≤0.1%
• 有效期: (limited shelf life, expiry date on the label)
• 品质说明: for amperometric det. of Cu
• Empirical Formula (Hill Notation): C6H5N3

详细说明

MP Biomedicals - 02150440

Purity: 99%

MP Biomedicals - 05208654

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 190446

包装
500 g in poly bottle

Sigma Aldrich - 12799

Other Notes
由乙二醛合成胺类的辅助剂1

Sigma Aldrich - B11400

包装
100, 500, 750 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 12798

General description
请访问 滴定中心 了解更多信息。

Toronto Research Chemicals - B206950

Benzotriazole (BT) is an anticorrosive agent well known for its use in aircraft deicing and antifreeze fluids but also used in dishwasher detergents. Benzotriazole is antiestrogenic in vitro but not in vivo.

参考文献

• Rollinson, G., et al.: Biotechnol. Lett., 8, 303 (1986)
• Cancilla, D., et al.: Environ. Toxicol. Chem., 16, 430 (1986)
• Beresford, N., et al.: Toxicol. Appl. Pharmacol., 162, 22 (1986)
• Cornell, J., et al.: Environ. Toxicol. Chem., 19, 1465 (1986)
• Giger,
• For use in the synthesis of indolo[2,3-b]quinolines, see 2-Chloroquinoline, B23443.
• The combination with thionyl chloride (1:1), dissolved in DCM, is a useful and convenient reagent for conversion of alcohols and carboxylic acids to the alkyl or acyl chlorides: Synlett, 1763 (1999).
• For reviews of Katritzky's extensive work on benzotriazoles as versatile synthetic intermediates, see: Tetrahedron, 47, 2683 (1991); Chem. Soc. Rev., 363 (1994) Synthesis, 445 (1994); 1315 (1995).