6,6-dimethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-4-one

• ChemBase编号: 51473
• 分子式: C10H11F3N2O
• 平均质量: 232.2023496
• 单一同位素质量: 232.08234764
• SMILES: c12c(n[nH]c1CC(CC2=O)(C)C)C(F)(F)F
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(n[nH]2)C(F)(F)F
• InChI: InChI=1S/C10H11F3N2O/c1-9(2)3-5-7(6(16)4-9)8(15-14-5)10(11,12)13/h3-4H2,1-2H3,(H,14,15)
• InChIKey: OFQAFLDKWBQAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-4-one
• IUPAC传统名: 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-indazol-4-one
• 别名: 6,6-Dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one; 6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-3-(trifluoromethyl)-1H-indazole; 6,6-Dimethyl-1,5,6,7-tetrahydro-3-(trifluoromethyl)-4H-indazol-4-one

登记号

• CAS号: 908111-34-2
• MDL号: MFCD08692484
• PubChem SID: 162056236
• PubChem CID: 44190463

理论计算性质

• Acid pKa: 9.063948
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2000515
• LogD (pH = 7.4): 2.1910827
• Log P: 2.2001674
• 摩尔折射率: 52.671 cm^3
• 极化性: 18.812576 Å^3
• 极化表面积: 45.75 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

• 熔点: 214 - 216 °C; 214-216°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%