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26964-24-9 molecular structure
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6-methoxy-2-phenyl-4H-chromen-4-one

ChemBase ID: 145945
Molecular Formular: C16H12O3
Molecular Mass: 252.26468
Monoisotopic Mass: 252.07864424
SMILES and InChIs

SMILES:
COc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
Canonical SMILES:
COc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
InChI:
InChI=1S/C16H12O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-10H,1H3
InChIKey:
XZQLSABETMKIGG-UHFFFAOYSA-N

Cite this record

CBID:145945 http://www.chembase.cn/molecule-145945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-2-phenyl-4H-chromen-4-one
IUPAC Traditional name
6-methoxy-2-phenylchromen-4-one
Synonyms
6-Methoxyflavone
6-甲氧基黄酮
CAS Number
26964-24-9
EC Number
248-144-5
MDL Number
MFCD00017322
PubChem SID
162240145
24866272
PubChem CID
147157

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 147157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.47295  H Acceptors
H Donor LogD (pH = 5.5) 2.8097138 
LogD (pH = 7.4) 2.8097138  Log P 2.8097138 
Molar Refractivity 73.4344 cm3 Polarizability 27.783031 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
162-165°C expand Show data source
163-165 °C(lit.) expand Show data source
RTECS
DJ3100438 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
rat ... Gabra2(29706) expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C16H12O3 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 419737 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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