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552-41-0 molecular structure
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1-(2-hydroxy-4-methoxyphenyl)ethan-1-one

ChemBase ID: 72968
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
c1(c(cc(cc1)OC)O)C(=O)C
Canonical SMILES:
COc1ccc(c(c1)O)C(=O)C
InChI:
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
InChIKey:
UILPJVPSNHJFIK-UHFFFAOYSA-N

Cite this record

CBID:72968 http://www.chembase.cn/molecule-72968.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxy-4-methoxyphenyl)ethan-1-one
IUPAC Traditional name
paeonol
Synonyms
Paeonol
Peonol
Paeonol
Paeonol
2′-Hydroxy-4′-methoxyacetophenone
1-(2-hydroxy-4-methoxyphenyl)ethanone
2'-Hydroxy-4'-methoxyacetophenone
2-HYDROXY-4-METHOXYACETOPHENONE
1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one
2'-Hydroxy-4'-methoxyacetophenone
2'-Hydroxy-4'-methoxyacetophenone
丹皮酚
2′-羟基-4′-甲氧基苯乙酮
2'-羟基-4'-甲氧基苯乙酮
CAS Number
552-41-0
EC Number
209-012-2
MDL Number
MFCD00008730
Beilstein Number
1282794
PubChem SID
162037888
24895579
PubChem CID
11092
Wikipedia Title
Paeonol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.054082  H Acceptors
H Donor LogD (pH = 5.5) 1.7195364 
LogD (pH = 7.4) 1.7102044  Log P 1.7196567 
Molar Refractivity 44.9049 cm3 Polarizability 17.196907 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
Melting Point
48-50 °C(lit.) expand Show data source
48-50°C expand Show data source
48-50°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Condition
-20°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
RT1215000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
20/21/22-36/37/38 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
26-36/37 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
H302-H312-H315-H319-H332-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-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, Faceshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOC6H3(OCH3)COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Selleck Chemicals Selleck Chemicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213664 external link
MP Biomedicals Rare Chemical collection
Selleck Chemicals - S2339 external link
Research Area: Immunology , Inflammation , Neurological Disease
Biological Activity:
Paeonol(Peonol) is a major component extracted from Chinese herbs moutan cortex and Cynanchum paniculatum, and exists as white needle crystal with relatively low melting point of (51-52)℃. Paeonol was widely used as sedative, analgesia,anti-inflammatory, an anaphylaxis, anti-arrhythmia, immunoregulation,antitumor, with better nonanalgesia-dependence, tolerance and less side effects, but information on its disposition and pharmacokinetic characteristics in human body is extremely incomplete. [1]
Sigma Aldrich - H35803 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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  • • http://www.qlhcpi.com/chengguo/lunwen_009.pdf
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PATENTS

PATENTS

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INTERNET

INTERNET

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