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220430-82-0 molecular structure
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(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

ChemBase ID: 296482
Molecular Formular: C16H14O4
Molecular Mass: 270.27996
Monoisotopic Mass: 270.08920893
SMILES and InChIs

SMILES:
COc1cc(ccc1O)/C=C/C(=O)c1ccccc1O
Canonical SMILES:
COc1cc(/C=C/C(=O)c2ccccc2O)ccc1O
InChI:
InChI=1S/C16H14O4/c1-20-16-10-11(7-9-15(16)19)6-8-14(18)12-4-2-3-5-13(12)17/h2-10,17,19H,1H3/b8-6+
InChIKey:
NGQQEEYHKPKSER-SOFGYWHQSA-N

Cite this record

CBID:296482 http://www.chembase.cn/molecule-296482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
IUPAC Traditional name
(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
Synonyms
2'-Hydroxy-2-(4-hydroxy-3-methoxybenzylidene)acetophenone
2',4-Dihydroxy-3-methoxychalcone
2',4-二羟基-3-甲氧基查耳酮
CAS Number
220430-82-0
MDL Number
MFCD03788903
PubChem SID
180682013
PubChem CID
5973690

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 5973690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1923137  H Acceptors
H Donor LogD (pH = 5.5) 3.766854 
LogD (pH = 7.4) 3.3612413  Log P 3.7755234 
Molar Refractivity 77.302 cm3 Polarizability 29.056717 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127-129°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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