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19725-47-4 molecular structure
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2-(2-methoxyphenyl)-4H-chromen-4-one

ChemBase ID: 130613
Molecular Formular: C16H12O3
Molecular Mass: 252.26468
Monoisotopic Mass: 252.07864424
SMILES and InChIs

SMILES:
COc1ccccc1c1cc(=O)c2ccccc2o1
Canonical SMILES:
COc1ccccc1c1cc(=O)c2c(o1)cccc2
InChI:
InChI=1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3
InChIKey:
YEHDMSUNJUONMW-UHFFFAOYSA-N

Cite this record

CBID:130613 http://www.chembase.cn/molecule-130613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methoxyphenyl)-4H-chromen-4-one
IUPAC Traditional name
2-(2-methoxyphenyl)chromen-4-one
Synonyms
2′-Methoxyflavone
2'-甲氧基黄酮
CAS Number
19725-47-4
MDL Number
MFCD00016923
PubChem SID
162224891
24897074
PubChem CID
146492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M6047 external link Add to cart Please log in.
Data Source Data ID
PubChem 146492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.134172  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 27.78524 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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