1-(1H-1,2,3-benzotriazol-1-yl)-2,2,2-trifluoroethan-1-one

• ChemBase编号: 144637
• 分子式: C8H4F3N3O
• 平均质量: 215.1320696
• 单一同位素质量: 215.03064642
• SMILES: c1ccc2c(c1)nnn2C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)n1nnc2c1cccc2
• InChI: InChI=1S/C8H4F3N3O/c9-8(10,11)7(15)14-6-4-2-1-3-5(6)12-13-14/h1-4H
• InChIKey: GVQIQOIKWUOEJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,3-benzotriazol-1-yl)-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-(1,2,3-benzotriazol-1-yl)-2,2,2-trifluoroethanone
• 别名: 1-苯并三唑-1-基-2,2,2-三氟乙酮; 1-(三氟甲基)乙酰基苯并三唑; N-Trifluoroacetylbenzotriazole; TFABI; 1-Benzotriazol-1-yl-2,2,2-trifluoroethanone; 1-(Trifluoromethyl)acetylbenzotriazole

登记号

• CAS号: 183266-61-7
• MDL号: MFCD00593044
• PubChem SID: 162238849; 24879671
• PubChem CID: 3358778

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7534196
• LogD (pH = 7.4): 1.7534199
• Log P: 1.7534199
• 摩尔折射率: 44.3386 cm^3
• 极化性: 16.947115 Å^3
• 极化表面积: 47.78 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: 66-70 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 96%
• 主要成分: mixture of Bt1 and Bt2 isomers
• Empirical Formula (Hill Notation): C8H4F3N3O

详细说明

Sigma Aldrich - 557447

包装
1 g in glass bottle
Application
Reactant for:
• Defluorination dimerization reactions mediated by single electron transfer (SET) reagent, sodium naphthalenide1
• Preparation of scaffolds endowed with anticancer activity against breast cancer cells2
• Synthesis of aspartylglycine dipeptide mimetic3
• Coupling reactions for synthesis of carboxylic acid esters4
• Trifluoroacetylation reactions (Trifluoroacetylating agent)5