1-(isocyanomethyl)-1H-1,2,3-benzotriazole

• ChemBase编号: 147380
• 分子式: C8H6N4
• 平均质量: 158.16004
• 单一同位素质量: 158.05924621
• SMILES: [C-]#[N+]Cn1c2ccccc2nn1
• Canonical SMILES: [C-]#[N+]Cn1nnc2c1cccc2
• InChI: InChI=1S/C8H6N4/c1-9-6-12-8-5-3-2-4-7(8)10-11-12/h2-5H,6H2
• InChIKey: YZTNZXMSOPEFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isocyanomethyl)-1H-1,2,3-benzotriazole
• IUPAC传统名: 1-(isocyanomethyl)-1,2,3-benzotriazole
• 别名: 1H-苯并三唑-1-基甲基异氰化物; 1-异氰甲基-1H-苯并三唑; 1-(Isocyanomethyl)-1H-benzotriazole; 1H-Benzotriazol-1-ylmethyl isocyanide

登记号

• CAS号: 87022-42-2
• MDL号: MFCD00961633
• Beilstein号: 7762310
• PubChem SID: 24847822; 24862876; 162241568
• PubChem CID: 3832111

理论计算性质

• Acid pKa: 16.03188
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5948747
• LogD (pH = 7.4): -0.59487474
• Log P: -0.59487474
• 摩尔折射率: 63.6262 cm^3
• 极化性: 17.785425 Å^3
• 极化表面积: 35.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 80-84 °C(lit.); 82-87 °C

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 14.3-26-37/39; 26-37/39
• 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, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (CHN); 94%
• 级别: purum
• Empirical Formula (Hill Notation): C8H6N4

详细说明

Sigma Aldrich - 367990

包装
1 g in glass bottle
Application
Reactant for:
• Passerini condensation1
• Ugi type reactions2
• Heterocyclization with imines3
• Preparation of silver (isocyanomethyl)benzotriazole polymeric complex4

Sigma Aldrich - 12807

Other Notes
用于合成不对称甲脒的试剂5
Application
Reactant for:
• Passerini condensation1
• Ugi type reactions2
• Heterocyclization with imines3
• Preparation of silver (isocyanomethyl)benzotriazole polymeric complex4