2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 10191
• 分子式: C6H4F3NO3
• 平均质量: 195.0960696
• 单一同位素质量: 195.01432765
• SMILES: o1c(nc(c1C(F)(F)F)C(=O)O)C
• Canonical SMILES: Cc1nc(c(o1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C6H4F3NO3/c1-2-10-3(5(11)12)4(13-2)6(7,8)9/h1H3,(H,11,12)
• InChIKey: CPJRDBNLRNFKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid
• 别名: 2-Methyl-5-(trifluoromethyl)oxazole-4-carboxylic acid; 4-Carboxy-2-methyl-5-(trifluoromethyl)-1,3-oxazole; 2-Methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid

登记号

• CAS号: 18955-88-9
• MDL号: MFCD01941318
• PubChem SID: 160973498
• PubChem CID: 2775651

理论计算性质

• Acid pKa: 3.8051686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8177208
• LogD (pH = 7.4): -2.3805175
• Log P: 0.8794848
• 摩尔折射率: 33.9435 cm^3
• 极化性: 12.283573 Å^3
• 极化表面积: 63.33 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: 157-159°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false