N-benzyl-1H-1,2,3-benzotriazole-1-carbothioamide

• ChemBase编号: 142447
• 分子式: C14H12N4S
• 平均质量: 268.33688
• 单一同位素质量: 268.0782674
• SMILES: c1ccc(cc1)CNC(=S)n1c2ccccc2nn1
• Canonical SMILES: S=C(n1nnc2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C14H12N4S/c19-14(15-10-11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-17-18/h1-9H,10H2,(H,15,19)
• InChIKey: ANAZVFTXAPJJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1H-1,2,3-benzotriazole-1-carbothioamide
• IUPAC传统名: N-benzyl-1,2,3-benzotriazole-1-carbothioamide
• 别名: N-(苯基甲基)-1H-苯并三唑-1-硫代酰胺; 苯并三唑-1-羧硫代酸苄胺; N-苄基-1H-苯并三唑-1-硫代酰胺; N-(Phenylmethyl)-1H-benzotriazole-1-carbothioamide; Benzotriazole-1-carbothioic acid benzylamide; N-Benzyl-1H-benzotriazole-1-carbothioamide

登记号

• CAS号: 690634-11-8
• MDL号: MFCD05149407
• PubChem SID: 24884049; 162236676
• PubChem CID: 3516951

理论计算性质

• 极化性: 31.687132 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.157302
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.125539
• LogD (pH = 7.4): 3.125473
• Log P: 3.1255646
• 摩尔折射率: 79.5053 cm^3

分子性质

理化性质

• 熔点: 112-116 °C(lit.)

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: 22
• 安全公开号: 36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 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: 97%
• Empirical Formula (Hill Notation): C14H12N4S

详细说明

Sigma Aldrich - 654612

包装
500 mg in glass bottle
Application
New Benzotriazole ReagentsUsed as:
• Corrosion inhibitor during copper corrosion in acid solutions1Reactant for:
• C-thiocarbamoylation reactions2
• Condensation reactions3
• Preparation of diversely substituted thiosemicarbazides and N-hydroxythioureas via substitution reaction with hydrazines or hydroxylamines4
• Guanylation of diverse amines5