(2E)-1,3-diphenylprop-2-en-1-one

• ChemBase编号: 84846
• 分子式: C15H12O
• 平均质量: 208.25518
• 单一同位素质量: 208.088815
• SMILES: O=C(c1ccccc1)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H
• InChIKey: DQFBYFPFKXHELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1,3-diphenylprop-2-en-1-one; 1,3-diphenylprop-2-en-1-one
• IUPAC传统名: trans-chalcone; (2E)-1,3-diphenylprop-2-en-1-one; chalcone
• 别名: 亚苄基乙酰苯; 查耳酮; 苯丙烯酰苯; 亚苄基代苯乙酮; 反-查耳酮; 反式-查耳酮; 1,3-Diphenyl-2-propenone; trans-Chalcone; (E)-chalcone; Chalcone; trans-Benzalacetophenone; (E)-1,3-Diphenylprop-2-en-1-one; trans-Chalcone; Benzalacetophenone; 1,3-Diphenylprop-2-en-1-one; Chalcone 97%; Chalcone; Chalkone; Benzylideneacetophenone; Phenyl styryl ketone; Chalcone; 2-(Benzylidene)acetophenone; 1,3-Diphenyl-2-propen-1-one; 1,3-diphenylprop-2-en-1-one

登记号

• CAS号: 614-47-1; 94-41-7
• EC号: 210-383-8; 202-330-2
• MDL号: MFCD00003082
• Beilstein号: 509985; 1210466
• 默克索引号: 142037
• PubChem SID: 162071962; 24848257; 24847297
• PubChem CID: 637760
• CHEBI ID: 27618
• Chemspider ID: 6921
• 维基百科标题: Chalcone

理论计算性质

• Acid pKa: 16.908575
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8903253
• LogD (pH = 7.4): 3.8903253
• Log P: 3.8903253
• 摩尔折射率: 66.877 cm^3
• 极化性: 25.401583 Å^3
• 极化表面积: 17.07 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: 53-58°C; 55 - 57°C; 55–57 °C; 55-57 °C(lit.); 55-57°C
• 沸点: 208 °C/25 mmHg(lit.); 208°C/25mm; 345-348°C; 345–348 °C
• 闪点: >112°C; 113 °C; 235.4 °F
• 密度: 1.071 g/cm^3
• 疏水性(logP): 3.864

安全信息

• 保存注意事项: Irritant
• RTECS编号: FL6900000; UD5576750
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37; 22-36/37/38
• 安全公开号: 22-36/37/39-45; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... IL1B(3553)rat ... Ar(24208); rat ... Ar(24208)
• 生物活性机理: H-K-Atpase inhibitor

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 97%
• 应用领域: Antifungal; Anti-inflammatory properties; Antitumor; Show antibacterial
• 线性分子式: C6H5CH=CHCOC6H5

详细说明

Sigma Aldrich - 136123

包装
100 g in poly bottle
5 g in glass bottle
Application
可以防止肺癌和前胃癌的开链黄酮。1

Sigma Aldrich - 11970

包装
100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 11970.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 2, 875C, (nmr)
• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 51D, (ir)
• Aldrich Library of FT-IR Spectra: Vapor Phase, 1989, 3, 1264B, (ir)
• Org. Synth., Coll. Vol., 1, 1932, 78, (synth)
• Lutz, R.E. et al., J.A.C.S., 1950, 72, 4090, (uv)
• Hertzler, D.V. et al., J.O.C., 1968, 33, 2008, (synth)
• Rabinovich, D., J.C.S.(B), 1970, 11, (cryst struct)
• Rao, Y.S. et al., Chem. Comm., 1976, 471, (isom)
• Rouvier, E. et al., Org. Mass Spectrom., 1976, 11, 800, (ms)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, CDH000