2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenol

• ChemBase编号: 120435
• 分子式: C13H11N3O
• 平均质量: 225.24594
• 单一同位素质量: 225.09021199
• SMILES: n1(nc2c(n1)cccc2)c1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)n1nc2c(n1)cccc2)O
• InChI: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3
• InChIKey: MCPKSFINULVDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenol
• IUPAC传统名: drometrizole
• 别名: 2-(2-羟基-5-苯甲基)苯并三唑; 2-(2H-benzo[d][1,2,3]triazol-2-yl)-4-methylphenol; 2-(2H-Benzotriazol-2-yl)-p-cresol; 2-(2-Hydroxy-5-methylphenyl)benzotriazole

登记号

• CAS号: 2440-22-4
• EC号: 219-470-5
• MDL号: MFCD00022903
• PubChem SID: 24877544; 162214788
• PubChem CID: 17113

理论计算性质

• Acid pKa: 9.66573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1861703
• LogD (pH = 7.4): 3.1838572
• Log P: 3.1862
• 摩尔折射率: 76.3959 cm^3
• 极化性: 26.441196 Å^3
• 极化表面积: 50.94 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: 125.5-129.5 °C(lit.)

安全信息

• RTECS编号: GO6860000
• 德国WGK号: 1
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H318
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C13H11N3O

详细说明

Sigma Aldrich - 533203

包装
25 g in glass bottle
Application
Intermediate reactant in the synthesis of UV light absorbers for polyester fibers1Reactant for synthesis of:
• Benzotriazole UV absorbers with a blocked hydroxy group for us in UV curable paint2
• Maleimide-bound benzotriazole monomer to use for emulsion polymerization3Used in:
• Microstereophotolithography and shape memory alloy for fabrication of miniaturized actuators4
• PVS and wood / PVC composites as a stabilizer5
• Acrylonitrile-butadiene-styrene as a UV absorber6