2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

• ChemBase编号: 8067
• 分子式: C7H2F7N
• 平均质量: 233.0863024
• 单一同位素质量: 233.00754661
• SMILES: c1(c(c(c(c(c1F)F)N)F)F)C(F)(F)F
• Canonical SMILES: Fc1c(N)c(F)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C7H2F7N/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H2
• InChIKey: FJOACTZFMHZHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
• IUPAC传统名: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
• 别名: 2,3,5,6-四氟-4-三氟甲基苯胺; 4-氨基-2,3,5,6-四氟三氟甲苯; 4-Amino-2,3,5,6-tetrafluorobenzotrifluoride; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)aniline; 2,3,5,6-Tetrafluoro-4-aminobenzotrifluoride; 2,3,5,6,α,α,α-Heptafluoro-p-toluidine; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)aniline; alpha,alpha,alpha,2,3,5,6-Heptafluoro-p-toluidine

登记号

• CAS号: 651-83-2
• MDL号: MFCD00091518
• Beilstein号: 2657893
• PubChem SID: 160971374
• PubChem CID: 616257

理论计算性质

• Acid pKa: 12.7139225
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.592976
• LogD (pH = 7.4): 2.5929742
• Log P: 2.592976
• 摩尔折射率: 37.5977 cm^3
• 极化性: 12.631126 Å^3
• 极化表面积: 26.02 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: 185-186°C; 185-187°C; 186 °C(lit.); 186°C
• 闪点: 188.6 °F; 87 °C
• 密度: 1.68; 1.680; 1.687 g/mL at 25 °C(lit.)
• 折射率: 1.4300; n20/D 1.431(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN2810
• 德国WGK号: 3
• 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; 36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 98%
• 线性分子式: CF3C6F4NH2