2-methyl-4-(trifluoromethoxy)benzaldehyde

• ChemBase编号: 93831
• 分子式: C9H7F3O2
• 平均质量: 204.1458896
• 单一同位素质量: 204.03981412
• SMILES: O=Cc1c(cc(cc1)OC(F)(F)F)C
• Canonical SMILES: O=Cc1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-6-4-8(14-9(10,11)12)3-2-7(6)5-13/h2-5H,1H3
• InChIKey: JTPTUKVDAYQHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(trifluoromethoxy)benzaldehyde
• IUPAC传统名: 2-methyl-4-(trifluoromethoxy)benzaldehyde
• 别名: 2-Formyl-5-(trifluoromethoxy)toluene; 2-Methyl-4-(trifluoromethoxy)benzaldehyde 98%

登记号

• MDL号: MFCD07368717
• PubChem SID: 162080496
• PubChem CID: 2783304

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6302812
• LogD (pH = 7.4): 3.6302812
• Log P: 3.6302812
• 摩尔折射率: 40.7535 cm^3
• 极化性: 15.97062 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Air Sensitive/Keep Cold/Store under Argon