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888-12-0 molecular structure
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(2E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one

ChemBase ID: 83615
Molecular Formular: C15H12O2
Molecular Mass: 224.25458
Monoisotopic Mass: 224.08372962
SMILES and InChIs

SMILES:
O=C(c1ccccc1O)/C=C/c1ccccc1
Canonical SMILES:
O=C(c1ccccc1O)/C=C/c1ccccc1
InChI:
InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H
InChIKey:
AETKQQBRKSELEL-UHFFFAOYSA-N

Cite this record

CBID:83615 http://www.chembase.cn/molecule-83615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
IUPAC Traditional name
2'-hydroxychalcone
1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
Synonyms
2'-HYDROXY CHALCONE
(E)-2'-Hydroxy-chalcone
(E)-o-Hydroxyphenyl Styryl Ketone
NSC 170284
trans-2'-Hydroxychalcone
(2E)-1-(2-Hydroxyphenyl)-3-phenyl-2-propen-1-one
1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
2′-Hydroxychalcone
2-Hydroxybenzalacetophenone
1-(2-Hydroxyphenyl)-3-phenyl-2-propenone
2-Benzylidene-2'-hydroxyacetophenone
1-(2-Hydroxyphenyl)-3-phenyl-2-propen-1-one
2'-Hydroxychalcone
1-(2-羟基苯基)-3-苯基-2-丙烯-1-酮
ω-亚苄基-2-羟基苯乙酮
2′-羟基查耳酮
2'-羟基查耳酮
CAS Number
888-12-0
644-78-0
1214-47-7
EC Number
214-928-0
MDL Number
MFCD00016441
Beilstein Number
976324
PubChem SID
162070732
24846420
24879958
PubChem CID
638276

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1944566  H Acceptors
H Donor LogD (pH = 5.5) 4.2281337 
LogD (pH = 7.4) 3.825873  Log P 4.23676 
Molar Refractivity 68.8579 cm3 Polarizability 25.958069 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
86-88 °C(lit.) expand Show data source
88°C expand Show data source
88-92 °C expand Show data source
89-91°C expand Show data source
RTECS
UD5579400 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... IL1B(3553)rat ... Alox5(25290) expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C6H5CH=CHCOC6H4OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05224616 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 100633 external link
包装
5 g in glass bottle
Toronto Research Chemicals - H949430 external link
A synthetic chalcone with antibacterial and potential antitumoral activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Echeveria, C. et al.: Int. J. Mol. Sci., 10, 221 (2009)
  • • Cabrera, M. et al.: Bioorg. Med. Chem., 18, 5391 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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