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

• ChemBase ID: 84846
• Molecular Formular: C15H12O
• Molecular Mass: 208.25518
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1,3-diphenylprop-2-en-1-one; 1,3-diphenylprop-2-en-1-one
• IUPAC Traditional name: trans-chalcone; (2E)-1,3-diphenylprop-2-en-1-one; chalcone
• Synonyms: 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; 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

Database IDs

• CAS Number: 94-41-7; 614-47-1
• EC Number: 210-383-8; 202-330-2
• MDL Number: MFCD00003082
• Beilstein Number: 1210466; 509985
• Merck Index: 142037
• PubChem SID: 24848257; 162071962; 24847297
• PubChem CID: 637760
• CHEBI ID: 27618
• Chemspider ID: 6921
• Wikipedia Title: Chalcone

CALCULATED PROPERTIES

• Acid pKa: 16.908575
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8903253
• LogD (pH = 7.4): 3.8903253
• Log P: 3.8903253
• Molar Refractivity: 66.877 cm^3
• Polarizability: 25.401583 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-58°C; 55 - 57°C; 55–57 °C; 55-57 °C(lit.); 55-57°C
• Boiling Point: 208 °C/25 mmHg(lit.); 208°C/25mm; 345-348°C; 345–348 °C
• Flash Point: >112°C; 113 °C; 235.4 °F
• Density: 1.071 g/cm^3
• Hydrophobicity(logP): 3.864

Safety Information

• Storage Warning: Irritant
• RTECS: FL6900000; UD5576750
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37; 22-36/37/38
• Safety Statements: 22-36/37/39-45; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... IL1B(3553)rat ... Ar(24208); rat ... Ar(24208)
• Mechanism of Action: H-K-Atpase inhibitor

Product Information

• Purity: ≥98.0% (GC); 95%; 97%
• Application(s): Antifungal; Anti-inflammatory properties; Antitumor; Show antibacterial
• Linear Formula: C6H5CH=CHCOC6H5

DETAILS

Sigma Aldrich - 136123

Packaging
100 g in poly bottle
5 g in glass bottle
Application
Open chain flavonoid that may prevent lung and forestomach cancer.1

Sigma Aldrich - 11970

Packaging
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.

REFERENCES

• 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