4-oxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydrophthalazine-1-carboxylic acid

• ChemBase编号: 42301
• 分子式: C16H9F3N2O3
• 平均质量: 334.2494696
• 单一同位素质量: 334.05652682
• SMILES: n1(nc(c2c(c1=O)cccc2)C(=O)O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H9F3N2O3/c17-16(18,19)9-4-3-5-10(8-9)21-14(22)12-7-2-1-6-11(12)13(20-21)15(23)24/h1-8H,(H,23,24)
• InChIKey: KEJRCWXHFCFPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC传统名: 4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylic acid
• 别名: 4-Oxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1-phthalazinecarboxylic acid; 3-(4-Carboxy-1-oxophthalazin-2(1H)-yl)benzotrifluoride; 3,4-Dihydro-4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylic acid 97%

登记号

• MDL号: MFCD00138613
• PubChem SID: 162047064
• PubChem CID: 2775911

理论计算性质

• Acid pKa: 2.523807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68457514
• LogD (pH = 7.4): 0.04375683
• Log P: 3.5541112
• 摩尔折射率: 78.4392 cm^3
• 极化性: 28.342134 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 210 - 213 °C; 210-213°C

安全信息

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

产品相关信息

• 纯度: >95%