5-tert-butyl-1,3-dimethyl-2-(trifluoro-$l^{4}-sulfanyl)benzene

• ChemBase编号: 98465
• 分子式: C12H17F3S
• 平均质量: 250.3235896
• 单一同位素质量: 250.1003062
• SMILES: S(c1c(cc(cc1C)C(C)(C)C)C)(F)(F)F
• Canonical SMILES: Cc1cc(cc(c1S(F)(F)F)C)C(C)(C)C
• InChI: InChI=1S/C12H17F3S/c1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h6-7H,1-5H3
• InChIKey: VRTQPEYVMHATOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-1,3-dimethyl-2-(trifluoro-$l^{4}-sulfanyl)benzene; 5-tert-butyl-1,3-dimethyl-2-(trifluoro-λ^4-sulfanyl)benzene
• IUPAC传统名: 5-tert-butyl-1,3-dimethyl-2-(trifluoro-$l^{4}-sulfanyl)benzene; 5-tert-butyl-1,3-dimethyl-2-(trifluoro-λ^4-sulfanyl)benzene
• 别名: Fluolead; 5-(tert-Butyl)-1,3-dimethyl-2-(trifluorothio)benzene; 4-(tert-Butyl)-2,6-dimethylphenylsulphur trifluoride; Fluolead™; 4-tert-Butyl-2,6-dimethylphenylsulfur trifluoride

登记号

• CAS号: 947725-04-4
• MDL号: MFCD11858620
• PubChem SID: 162084891
• PubChem CID: 44184700

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.989502
• LogD (pH = 7.4): 4.989502
• Log P: 4.989502
• 摩尔折射率: 64.4823 cm^3
• 极化性: 24.082764 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

• 熔点: 59°C; 62-68 °C
• 沸点: 150(dec.)°C

安全信息

• 保存注意事项: Toxic/Corrosive/Moisture Sensitive/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 14-25-34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H314
• GHS警示性声明: P280-P301 + P310-P305 + P351 + P338-P310
• 欧盟补充危害声明: Reacts violently with water.

产品相关信息

• Empirical Formula (Hill Notation): C12H17F3S

详细说明

Apollo Scientific Ltd - PC5654

Safer alternative to DAST. Packaged in Nalgene bottles

Sigma Aldrich - 734039

包装
1, 5, 25 g in PFA/FEP bottle
Application
Features:
• Tolerance of many functional groups
• Highly selective functionalization
• Highly efficient and broad reaction scope
• Mild reaction conditionsGenerally superior reactivity and selectivity to SF4 and easier and safer to handle.Shown to promote nucleophilic deoxofluorination reactions and exhibits excellent thermal stability, up to 150 °C, therefore rendering it safely applicable in a variety of processes, including industrial scale production.Novel fluorinating reagent applicable to a variety of chemical processes (Scheme 1).Refer to the Datasheet for more information on Fluolead™: A Novel New Versatile Fluorinating Agent
法律信息
Fluolead is a trademark of UBE America, Inc.