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959-33-1 molecular structure
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1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one

ChemBase ID: 80435
Molecular Formular: C16H14O2
Molecular Mass: 238.28116
Monoisotopic Mass: 238.09937969
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)OC)/C=C/c1ccccc1
Canonical SMILES:
COc1ccc(cc1)C(=O)/C=C/c1ccccc1
InChI:
InChI=1S/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3
InChIKey:
KJHHAPASNNVTSN-UHFFFAOYSA-N

Cite this record

CBID:80435 http://www.chembase.cn/molecule-80435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one
(2E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one
IUPAC Traditional name
1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one
(2E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one
Synonyms
1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one
4-METHOXYCHALCONE
4′-Methoxychalcone
2-Benzylidene-4'-methoxyacetophenone
4'-Methoxychalcone
4′-甲氧基查耳酮
4'-甲氧基查耳酮
CAS Number
959-33-1
959-23-9
EC Number
213-495-5
MDL Number
MFCD00008407
Beilstein Number
644640
PubChem SID
24849681
162067555
PubChem CID
641818

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.089096  H Acceptors
H Donor LogD (pH = 5.5) 3.732654 
LogD (pH = 7.4) 3.732654  Log P 3.732654 
Molar Refractivity 73.3402 cm3 Polarizability 27.875767 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
101-103 °C(lit.) expand Show data source
101-103°C 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
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) expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH=CHCOC6H4OCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210505 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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