4-(difluoromethoxy)-3-hydroxybenzaldehyde

• ChemBase编号: 68582
• 分子式: C8H6F2O3
• 平均质量: 188.1282464
• 单一同位素质量: 188.02850049
• SMILES: C(=O)c1cc(c(cc1)OC(F)F)O
• Canonical SMILES: O=Cc1ccc(c(c1)O)OC(F)F
• InChI: InChI=1S/C8H6F2O3/c9-8(10)13-7-2-1-5(4-11)3-6(7)12/h1-4,8,12H
• InChIKey: ZLIKNROJGXXNJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(difluoromethoxy)-3-hydroxybenzaldehyde
• IUPAC传统名: 4-(difluoromethoxy)-3-hydroxybenzaldehyde
• 别名: 4-Difluoromethoxy-3-hydroxybenzaldehyde; 4-(Difluoromethoxy)-3-hydroxybenzaldehyde 97%; 3-Hydroxy-4-difluoromethoxybenzaldehyde; 4-(Difluoromethoxy)-3-hydroxybenzaldehyde; 4-(Difluoromethoxy)-3-hydroxybenzaldehyde

登记号

• CAS号: 151103-08-1
• MDL号: MFCD04406687
• PubChem SID: 162034313
• PubChem CID: 2758295

理论计算性质

• Acid pKa: 9.118865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1511662
• LogD (pH = 7.4): 2.1431131
• Log P: 2.15127
• 摩尔折射率: 41.095 cm^3
• 极化性: 15.04038 Å^3
• 极化表面积: 46.53 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: 83-85°C
• 闪点: >110°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - D446005

A phenyl alkyl ketone derivative used in the preparation of phosphodiesterase-4 (PDE4) inhibitors.

参考文献

• Zheng, S. et al.: J. Med. Chem., 51, 7673 (2008)