1-(3,5-dihydroxyphenyl)ethan-1-one

• ChemBase编号: 123365
• 分子式: C8H8O3
• 平均质量: 152.14732
• 单一同位素质量: 152.04734412
• SMILES: c1(C(=O)C)cc(cc(c1)O)O
• Canonical SMILES: CC(=O)c1cc(O)cc(c1)O
• InChI: InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3
• InChIKey: WQXWIKCZNIGMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dihydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(3,5-dihydroxyphenyl)ethanone
• 别名: 3′,5′-二羟基苯乙酮; 3',5'-二羟基苯乙酮; 1-(3,5-dihydroxyphenyl)ethanone; 3′,5′-Dihydroxyacetophenone; 5-Acetylresorcinol; 3',5'-Dihydroxyacetophenone; 1-(3,5-Dihydroxyphenyl)ethanone; 3,5-Dihydroxyacetophenone; 3',5'-Dihydroxyphenyl Methyl Ketone; 3',5'-Dihydroxyacetophenone; 1-(3,5-dihydroxyphenyl)ethan-1-one; 3,5-Dihydroxyacetophenone

登记号

• CAS号: 51863-60-6
• EC号: 257-480-1
• MDL号: MFCD00002290
• Beilstein号: 1936502
• PubChem SID: 24853448; 162217718
• PubChem CID: 103993

理论计算性质

• Acid pKa: 8.65522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.923461
• LogD (pH = 7.4): 0.90039635
• Log P: 0.9237627
• 摩尔折射率: 40.4226 cm^3
• 极化性: 15.292448 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 142-149°C; 145 - 146°C; 145-146 °C(lit.)
• 疏水性(logP): 0.95

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37; 26-37/39
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 96%; 97%
• 线性分子式: (HO)2C6H3COCH3

详细说明

Sigma Aldrich - 224596

包装
10 g in glass bottle
50 g in poly bottle

Toronto Research Chemicals - D450100

3',5'-Dihydroxyacetophenone is a dihydroxy derivative of acetophenone. 3',5'-Dihydroxyacetophenone shows inhibitory activity towards plant germination and growth as well as some antitumor activity.

参考文献

• Lohaus, E. et al.: Zeitsch. Naturforsch. C J. Biosci., 37C, 802 (1982)
• Nakamura, E.S. et al.: Cancer Lett., 177, 119 (1982)