2-hydroxy-4-(trifluoromethyl)benzaldehyde

• ChemBase编号: 98111
• 分子式: C8H5F3O2
• 平均质量: 190.1193096
• 单一同位素质量: 190.02416406
• SMILES: O=Cc1c(cc(cc1)C(F)(F)F)O
• Canonical SMILES: O=Cc1ccc(cc1O)C(F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h1-4,13H
• InChIKey: YHYNJGHMBMXAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(trifluoromethyl)benzaldehyde
• IUPAC传统名: 2-hydroxy-4-(trifluoromethyl)benzaldehyde
• 别名: 2-Formyl-5-(trifluoromethyl)phenol; 4-Formyl-3-hydroxybenzotrifluoride; 4-(Trifluoromethyl)salicylaldehyde; 2-Hydroxy-4-(trifluoromethyl)benzaldehyde

登记号

• CAS号: 58914-34-4
• PubChem SID: 162084574
• PubChem CID: 22493901

理论计算性质

• Acid pKa: 7.9525285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9085138
• LogD (pH = 7.4): 2.8036873
• Log P: 2.9100313
• 摩尔折射率: 40.5966 cm^3
• 极化性: 14.180649 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon