[(trifluoromethyl)sulfanyl]benzene

• ChemBase编号: 8490
• 分子式: C7H5F3S
• 平均质量: 178.1748096
• 单一同位素质量: 178.00640582
• SMILES: c1cccc(c1)SC(F)(F)F
• Canonical SMILES: FC(Sc1ccccc1)(F)F
• InChI: InChI=1S/C7H5F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
• InChIKey: YQQKTCBMKQQOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(trifluoromethyl)sulfanyl]benzene
• IUPAC传统名: trifluoromethylthiobenzene
• 别名: 三氟甲基苯硫醚; 苯基三氟甲基硫醚; Trifluoromethyl phenyl thioether; [(Trifluoromethyl)thio]benzene; Phenyl trifluoromethyl sulfide; (Trifluoromethylthio)benzene; Phenyl trifluoromethyl sulphide 98%; Phenyl trifluoromethyl sulfide; Trifluoromethyl phenyl sulfide

登记号

• CAS号: 456-56-4
• EC号: 207-270-0
• MDL号: MFCD00040839
• Beilstein号: 2043134
• PubChem SID: 24873427; 160971797
• PubChem CID: 68011

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.941972
• LogD (pH = 7.4): 3.941972
• Log P: 3.941972
• 摩尔折射率: 39.0435 cm^3
• 极化性: 14.533578 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 140-142°C; 140-142°C; 142 °C(lit.)
• 闪点: 37 °C; 37°C(98°F); 98.6 °F
• 密度: 1.249; 1.249 g/mL at 25 °C(lit.)
• 折射率: 1.467; 1.4670; n20/D 1.466(lit.)

安全信息

• 保存注意事项: STENCH, FLAMMABLE; Toxic/Stench
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10; 10-36/37/38
• 安全公开号: 16-36; 23-26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226; H226-H315-H319-H335
• GHS警示性声明: P261-P280G-P305+P351+P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

产品相关信息

• 纯度: 98%; 99%
• 线性分子式: C6H5SCF3

详细说明

Sigma Aldrich - 511196

包装
5 g in glass bottle
Application
Used in the preparation of
• Sulfoxides, dithiane dioxide, and dithiolane dioxide via iron-catalyzed oxidation of sulfides, dithiane, or dithiolane with hydrogen peroxide1
• Used in the preparation of benzophenone hydrazone derivatives as insecticides2
• Reductive silylation and the preparation of trifluoro- and difluoromethylsilanes by reductive coupling of fluoromethyl sulfones, sulfoxides and sulfides with chlorosilanes3