(4,5,6,7-2H4)-1H-1,2,3-benzotriazole

• ChemBase编号: 157452
• 分子式: C6H5N3
• 平均质量: 119.124
• 单一同位素质量: 119.04834718
• SMILES: c1ccc2c(c1)[nH]nn2
• 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: (4,5,6,7-^2H₄)-1H-1,2,3-benzotriazole
• IUPAC传统名: (4,5,6,7-^2H₄)-1H-1,2,3-benzotriazole
• 别名: 1H-苯并三氮唑-环-d4 溶液; 1,2,3-1H-Benzotriazole-d4; 1,2,3-Triaza-1H-indene-d4; 1,2-Aminoazophenylene-d4; 1H-1,2,3-Benzotriazole-d4; 2,3-Diazaindole-d4; Azimidobenzene-d4; Aziminobenzene-d4; BLS 1326-d4; Benzisotriazole-d4; NSC 3058-d4; Rusmin R-d4; Seetec BT-d4; Benzotriazole-d4; 1H-Benzotriazole-(ring-d4) solution

登记号

• CAS号: 1185072-03-0
• EC号: 200-662-2
• MDL号: MFCD09839986
• PubChem SID: 162251589
• PubChem CID: 45038205

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: 13.803323 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: Chloroform; Methanol
• 外观: Beige Solid
• 熔点: 82-84°C
• 闪点: 1.4 °F; -17 °C
• 质量偏移: M+4

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 11-36-66-67
• 安全公开号: 9-16-26
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H319-H336
• GHS警示性声明: P210-P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• 欧盟补充危害声明: Repeated exposure may cause skin dryness or cracking.
• 保存温度: -20°C

产品相关信息

• 浓度: 10 μg/mL in acetone; 50 μg/mL in acetone
• 级别: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C6D4HN3

详细说明

Sigma Aldrich - 32566

General description
Certan Vial

Sigma Aldrich - 32565

General description
Certan Vial

Toronto Research Chemicals - B206952

Labelled 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.Isotopic purity: 97% d4, 3% d3.

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,