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3205-94-5 molecular structure
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1H,3H,4H,5H,6H-cyclopenta[c]furan-1,3-dione

ChemBase ID: 145511
Molecular Formular: C7H6O3
Molecular Mass: 138.12074
Monoisotopic Mass: 138.03169405
SMILES and InChIs

SMILES:
C1CC2=C(C1)C(=O)OC2=O
Canonical SMILES:
O=C1OC(=O)C2=C1CCC2
InChI:
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(4)7(9)10-6/h1-3H2
InChIKey:
GBBPFLCLIBNHQO-UHFFFAOYSA-N

Cite this record

CBID:145511 http://www.chembase.cn/molecule-145511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,3H,4H,5H,6H-cyclopenta[c]furan-1,3-dione
IUPAC Traditional name
4H,5H,6H-cyclopenta[c]furan-1,3-dione
Synonyms
1-Cyclopentene-1,2-dicarboxylic anhydride
1-环戊烯-1,2-二羧酸酐
CAS Number
3205-94-5
MDL Number
MFCD00013330
Beilstein Number
123650
PubChem SID
24859125
162239716
PubChem CID
324854

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 324854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.331868  LogD (pH = 7.4) 1.331868 
Log P 1.331868  Molar Refractivity 32.9146 cm3
Polarizability 12.835556 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
42-45 °C expand Show data source
42-45 °C(lit.) expand Show data source
Boiling Point
133-135 °C/10 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Refractive Index
n20/D 1.4978(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥94% (T) expand Show data source
96% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C7H6O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 318353 external link
Application
Valuable Diels-Alder dienophile, for example, in approach to the bicycloundecane system in taxanes.1,2
Packaging
1 g in glass bottle
Sigma Aldrich - 29822 external link
Other Notes
Preparation of polycyclic compounds via Diels-Alder CA1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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