2-fluoro-5-(trifluoromethyl)benzonitrile

• ChemBase编号: 7551
• 分子式: C8H3F4N
• 平均质量: 189.1097328
• 单一同位素质量: 189.02016198
• SMILES: Fc1ccc(cc1C#N)C(F)(F)F
• Canonical SMILES: N#Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C8H3F4N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
• InChIKey: LCLVMSCLLULGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-(trifluoromethyl)benzonitrile
• IUPAC传统名: 2-fluoro-5-(trifluoromethyl)benzonitrile
• 别名: 2-氟-5-(三氟甲基)苯甲腈; alpha,alpha,alpha,6-Tetrafluoro-m-tolunitrile; 2-Fluoro-5-(trifluoromethyl)benzonitrile; 2-Fluoro-5-(trifluoromethyl)benzonitrile; 3-Cyano-4-fluorobenzotrifluoride; 3-Cyano-alpha,alpha,alpha,4-tetrafluorotoluene; 2-Fluoro-5-(trifluoromethyl)benzonitrile 97%; 2-Fluoro-5-trifluoromethylbenzonitrile

登记号

• CAS号: 4088-84-0
• MDL号: MFCD00061280
• Beilstein号: 2616671
• PubChem SID: 160970858
• PubChem CID: 521016

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8498924
• LogD (pH = 7.4): 2.8498924
• Log P: 2.8498924
• 摩尔折射率: 37.9697 cm^3
• 极化性: 13.272421 Å^3
• 极化表面积: 23.79 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

• 沸点: 185-187°C; 185-187°C; 186°C
• 折射率: 1.446; 1.4460
• 疏水性(logP): 2.601

安全信息

• 保存注意事项: TOXIC; Toxic/Harmful/Irritant
• 欧盟危险性物质标志: X
• 联合国危险货物编号: UN3276
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 9-23-26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06
• GHS危险声明: H331-H302-H312-H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 97%