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42224-53-3 molecular structure
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(2E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one

ChemBase ID: 7839
Molecular Formular: C15H12O2
Molecular Mass: 224.25458
Monoisotopic Mass: 224.08372962
SMILES and InChIs

SMILES:
C(=C\c1c(cccc1)O)/C(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)/C=C/c1ccccc1O
InChI:
InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+
InChIKey:
UDOOPSJCRMKSGL-ZHACJKMWSA-N

Cite this record

CBID:7839 http://www.chembase.cn/molecule-7839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
IUPAC Traditional name
3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
(2E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
Synonyms
2-Hydroxychalcone
3-(2-Hydroxyphenyl)-1-phenylprop-2-en-1-one
2-Hydroxychalcone 98%
2-(2-Hydroxybenzylidene)acetophenone
3-(2-Hydroxyphenyl)-1-phenyl-2-propen-1-one
2-Hydroxychalcone
2-羟基查酮
2-羟基查耳酮
CAS Number
42224-53-3
644-78-0
EC Number
211-422-1
MDL Number
MFCD00016449
Beilstein Number
2049134
PubChem SID
160971146
24873672
PubChem CID
5367146

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.858568  H Acceptors
H Donor LogD (pH = 5.5) 3.586571 
LogD (pH = 7.4) 3.5719995  Log P 3.58676 
Molar Refractivity 68.8579 cm3 Polarizability 25.957438 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144-150 °C(lit.) expand Show data source
144-150°C expand Show data source
154°C(dec) expand Show data source
ca 154°C dec. expand Show data source
Storage Warning
Irritant 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
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
false expand Show data source
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
Purity
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
HOC6H4CH=CHCOC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 513067 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 2-Hydroxychalcones can be cyclized to 2-phenylbenzo[b]furan derivatives with iodine and potassium carbonate in THF: Synlett, 1657 (2006).
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PATENTS

PATENTS

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INTERNET

INTERNET

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