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5222-73-1 molecular structure
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dimethoxycyclobut-3-ene-1,2-dione

ChemBase ID: 84010
Molecular Formular: C6H6O4
Molecular Mass: 142.10944
Monoisotopic Mass: 142.02660867
SMILES and InChIs

SMILES:
O=C1C(=O)C(=C1OC)OC
Canonical SMILES:
COC1=C(C(=O)C1=O)OC
InChI:
InChI=1S/C6H6O4/c1-9-5-3(7)4(8)6(5)10-2/h1-2H3
InChIKey:
SZBNZTGCAMLMJY-UHFFFAOYSA-N

Cite this record

CBID:84010 http://www.chembase.cn/molecule-84010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethoxycyclobut-3-ene-1,2-dione
IUPAC Traditional name
dimethoxycyclobut-3-ene-1,2-dione
Synonyms
Dimethyl squarate
Squaric acid dimethyl ester
3,4-Dimethoxycyclobut-3-ene-1,2-dione
3,4-Dimethoxy-3-cyclobutene-1,2-dione
3,4-二甲氧基-3-环丁烯-1,2-二酮
CAS Number
5222-73-1
MDL Number
MFCD00101316
PubChem SID
162071126
PubChem CID
123227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 123227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.010384011  LogD (pH = 7.4) -0.010384011 
Log P -0.010384011  Molar Refractivity 34.2976 cm3
Polarizability 12.482077 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-56°C expand Show data source
55-57°C expand Show data source
Storage Warning
Irritant/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
36/37/38-42/43 expand Show data source
Safety Statements
22-24-26-37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H334-H315-H319-H317-H335 expand Show data source
GHS Precautionary statements
P285-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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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