5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid

• ChemBase编号: 15032
• 分子式: C12H7F6NO3
• 平均质量: 327.1792992
• 单一同位素质量: 327.03301241
• SMILES: O1N(C=C(C1C(F)(F)F)C(=O)O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)C1=CN(OC1C(F)(F)F)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H7F6NO3/c13-11(14,15)6-1-3-7(4-2-6)19-5-8(10(20)21)9(22-19)12(16,17)18/h1-5,9H,(H,20,21)
• InChIKey: QTDVBTNPXNKFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
• IUPAC传统名: 5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylic acid
• 别名: 5-(Trifluoromethyl)-2-(4-trifluoromethylphenyl)-isoxazole-4-carboxylic acid

登记号

• CAS号: 886497-47-8
• MDL号: MFCD18533349
• PubChem SID: 160978339
• PubChem CID: 46735520

理论计算性质

• Acid pKa: 3.3284261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3840944
• LogD (pH = 7.4): 0.120016985
• Log P: 3.53994
• 摩尔折射率: 71.3051 cm^3
• 极化性: 22.091518 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 180-185°C(dec)

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 98%