[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazine

• ChemBase编号: 8049
• 分子式: C7H3F7N2
• 平均质量: 248.1009424
• 单一同位素质量: 248.01844565
• SMILES: c1(c(c(c(c(c1F)F)C(F)(F)F)F)F)NN
• Canonical SMILES: NNc1c(F)c(F)c(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C7H3F7N2/c8-2-1(7(12,13)14)3(9)5(11)6(16-15)4(2)10/h16H,15H2
• InChIKey: TVSDZBUZBHRNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazine
• IUPAC传统名: [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazine
• 别名: α,α,α,2,3,5,6-七氟-p-甲苯基肼; 2,3,5,6-Tetrafluoro-4-hydrazinobenzotrifluoride; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenylhydrazine; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenyl-hydrazine; α,α,α,2,3,5,6-Heptafluoro-p-tolylhydrazine

登记号

• CAS号: 1868-85-5
• MDL号: MFCD00012368
• PubChem SID: 160971356
• PubChem CID: 298179

理论计算性质

• Acid pKa: 11.480825
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.734214
• LogD (pH = 7.4): 2.752345
• Log P: 2.8135448
• 摩尔折射率: 42.604 cm^3
• 极化性: 14.000862 Å^3
• 极化表面积: 38.05 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: 81-83 °C(lit.); 82-83°C; 84°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• 线性分子式: CF3C6F4NHNH2