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20328-66-9 molecular structure
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2-(furan-2-yl)-2-oxoacetaldehyde hydrate

ChemBase ID: 804680
Molecular Formular: C6H6O4
Molecular Mass: 142.10944
Monoisotopic Mass: 142.02660867
SMILES and InChIs

SMILES:
O.O=CC(=O)c1occc1
Canonical SMILES:
O=CC(=O)c1ccco1.O
InChI:
InChI=1S/C6H4O3.H2O/c7-4-5(8)6-2-1-3-9-6;/h1-4H;1H2
InChIKey:
FMKRZIPUYQOJJE-UHFFFAOYSA-N

Cite this record

CBID:804680 http://www.chembase.cn/molecule-804680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(furan-2-yl)-2-oxoacetaldehyde hydrate
IUPAC Traditional name
2-(furan-2-yl)-2-oxoacetaldehyde hydrate
Synonyms
FURAN-2-YLGLYOXAL HYDRATE
CAS Number
20328-66-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21804 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21804 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.555892  H Acceptors
H Donor LogD (pH = 5.5) 0.68081063 
LogD (pH = 7.4) 0.68080825  Log P 0.68081063 
Molar Refractivity 29.708 cm3 Polarizability 11.094684 Å3
Polar Surface Area 47.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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