4-(4-chlorobenzoyl)phenol

• ChemBase编号: 70576
• 分子式: C13H9ClO2
• 平均质量: 232.66236
• 单一同位素质量: 232.02910721
• SMILES: C(=O)(c1ccc(cc1)O)c1ccc(cc1)Cl
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H
• InChIKey: RUETVLNXAGWCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorobenzoyl)phenol
• IUPAC传统名: 4-(4-chlorobenzoyl)phenol
• 别名: 4-氯-4'-羟基苯甲酮; (4-Chlorophenyl)(4-hydroxyphenyl)methanone; (4-Chlorophenyl)(4-hydroxyphenyl)methanone; 4-(4-chlorobenzoyl)phenol; 4-Chloro-4'-hydroxybenzophenone; 4-Chloro-4'-hydroxybenzophenone; 4-Chloro-4'-hydroxybenzophenone 98%

登记号

• CAS号: 42019-78-3
• EC号: 255-627-4
• MDL号: MFCD00002357
• Beilstein号: 2049956
• PubChem SID: 162036291
• PubChem CID: 123504

理论计算性质

• Acid pKa: 7.846643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7311404
• LogD (pH = 7.4): 3.601333
• Log P: 3.7330782
• 摩尔折射率: 63.4192 cm^3
• 极化性: 24.444246 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

理化性质

• 溶解度: DMSO; Methanol
• 外观: Light Tan Solid
• 熔点: 175-178°C; 177-182°C; 179-181°C
• 沸点: 256-257°C/13mm

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95+%; 97%; 98%

详细说明

Toronto Research Chemicals - C366700

The impurity of Fenofibric acid (42017-89-0), the active metabolite of fenofibrate which increases Apolipoprotein A-I–Mediated High-Density Lipoprotein Biogenesis by enhancing transcription of ATP-Binding cassette transporter A1 gene in a liver X receptor

参考文献

• Barter, P.J.: Arterioscler. Thromb. Vasc. Biol., 25, 1095 (2005)