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14919-49-4 molecular structure
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3-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

ChemBase ID: 296549
Molecular Formular: C15H10O4
Molecular Mass: 254.2375
Monoisotopic Mass: 254.0579088
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(=O)c(c(o2)c1ccc(cc1)O)O
Canonical SMILES:
Oc1ccc(cc1)c1oc2ccccc2c(=O)c1O
InChI:
InChI=1S/C15H10O4/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,16,18H
InChIKey:
GPGOCTLAUAHUQO-UHFFFAOYSA-N

Cite this record

CBID:296549 http://www.chembase.cn/molecule-296549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
IUPAC Traditional name
3-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Synonyms
3,4'-Dihydroxyflavone
3,4'-二羟基黄酮
CAS Number
14919-49-4
MDL Number
MFCD00017690
PubChem SID
180682080
PubChem CID
688715

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 688715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.451644  H Acceptors
H Donor LogD (pH = 5.5) 2.4165127 
LogD (pH = 7.4) 2.3802018  Log P 2.4169955 
Molar Refractivity 70.9195 cm3 Polarizability 26.487045 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
283-288°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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