1-fluoro-2,4,6-trimethylpyridin-1-ium; tetrafluoroboranuide

• ChemBase编号: 97335
• 分子式: C8H11BF5N
• 平均质量: 226.982656
• 单一同位素质量: 227.09047086
• SMILES: [n+]1(c(cc(cc1C)C)C)F.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Cc1cc(C)cc([n+]1F)C
• InChI: InChI=1S/C8H11FN.BF4/c1-6-4-7(2)10(9)8(3)5-6;2-1(3,4)5/h4-5H,1-3H3;/q+1;-1
• InChIKey: RRNLYYDDEUOXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-fluoro-2,4,6-trimethylpyridin-1-ium; tetrafluoroboranuide
• IUPAC传统名: 1-fluoro-2,4,6-trimethylpyridin-1-ium tetrafluoroborate
• 别名: 1-氟-2,4,6-三甲基吡啶四氟硼酸盐; 1-氟-2,4,6-三甲基吡啶四氟化硼; 1-Fluoro-sym-collidinium tetrafluoroborate; 1-Fluoro-2,4,6-trimethylpyridinium tetrafluoroborate; N-fluoro-2,4,6-trimethylpyridinium tetrafluoroborate 98%

登记号

• CAS号: 109705-14-8
• MDL号: MFCD00153182
• PubChem SID: 162083945; 24867497
• PubChem CID: 2779309

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.7106423
• LogD (pH = 7.4): -1.7106423
• Log P: -1.7106423
• 摩尔折射率: 41.995 cm^3
• 极化性: 14.589472 Å^3
• 极化表面积: 3.88 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 213-217 °C(lit.); 217°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95%
• Empirical Formula (Hill Notation): C8H11BF5N

详细说明

Apollo Scientific Ltd - PC4377WE

Electrophilic fluorinating agent

Sigma Aldrich - 439312

Application
亲电氟的来源，最近用于合成氟代苷菊环烃。4
Reactant for:
• Pd(II)-catalyzed para-selective C-H arylation1
• Fluorination reactions2
• Aryl trifluoromethylation reactions3
包装
1 g in glass bottle