3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carbohydrazide

• ChemBase编号: 7595
• 分子式: C12H10F3N3O2
• 平均质量: 285.2219096
• 单一同位素质量: 285.07251124
• SMILES: c1(c(noc1c1ccc(cc1)C(F)(F)F)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1c(C)noc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O2/c1-6-9(11(19)17-16)10(20-18-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,16H2,1H3,(H,17,19)
• InChIKey: WNRIJLAWFHNRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carbohydrazide
• IUPAC传统名: 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carbohydrazide
• 别名: 3-Methyl-5-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxylic acid hydrazide; 3-Methyl-5-[(4-trifluoromethyl)phenyl]isoxazole-4-carboxylic hydrazide

登记号

• CAS号: 175276-90-1
• MDL号: MFCD00102588
• PubChem SID: 160970902
• PubChem CID: 2775655

理论计算性质

• Acid pKa: 13.391417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4678773
• LogD (pH = 7.4): 1.4683939
• Log P: 1.468401
• 摩尔折射率: 66.6414 cm^3
• 极化性: 24.472212 Å^3
• 极化表面积: 81.15 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: 155-158°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false