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5307-99-3 molecular structure
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7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

ChemBase ID: 73979
Molecular Formular: C7H6Cl2O
Molecular Mass: 177.02794
Monoisotopic Mass: 175.97957017
SMILES and InChIs

SMILES:
ClC1(C2C=CCC2C1=O)Cl
Canonical SMILES:
O=C1C2CC=CC2C1(Cl)Cl
InChI:
InChI=1S/C7H6Cl2O/c8-7(9)5-3-1-2-4(5)6(7)10/h1,3-5H,2H2
InChIKey:
JBPBARAOHIDZPU-UHFFFAOYSA-N

Cite this record

CBID:73979 http://www.chembase.cn/molecule-73979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one
IUPAC Traditional name
7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one
Synonyms
7,7-Dichlorobicyclo[3.2.0]hept-2-en-6-one
7,7-Dichlorobicyclo[3.2.0]hept-2-ene-6-one
7,7-二氯二环[3.2.0]庚-2-烯-6-酮
CAS Number
5307-99-3
EC Number
226-165-0
MDL Number
MFCD00013738
Beilstein Number
2045059
PubChem SID
162038898
PubChem CID
98378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.443823  H Acceptors
H Donor LogD (pH = 5.5) 2.4905417 
LogD (pH = 7.4) 2.4905417  Log P 2.4905417 
Molar Refractivity 42.1719 cm3 Polarizability 15.7618065 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
127-128°C/25mm expand Show data source
58-64°C/0.5mm expand Show data source
Refractive Index
1.5150 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 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 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Intermediate in a route to prostaglandins: J. Am. Chem. Soc., 95, 6832 (1973). For a review of uses of bicyclo[3.2.0]heptanones as synthetic intermediates, see: Synthesis, 155 (1977).
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PATENTS

PATENTS

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INTERNET

INTERNET

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