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13173-09-6 molecular structure
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bicyclo[3.2.0]hept-2-en-6-one

ChemBase ID: 295825
Molecular Formular: C7H8O
Molecular Mass: 108.13782
Monoisotopic Mass: 108.05751488
SMILES and InChIs

SMILES:
C1C=CC2C1C(=O)C2
Canonical SMILES:
O=C1CC2C1CC=C2
InChI:
InChI=1S/C7H8O/c8-7-4-5-2-1-3-6(5)7/h1-2,5-6H,3-4H2
InChIKey:
LNLLHUHPGPKRBM-UHFFFAOYSA-N

Cite this record

CBID:295825 http://www.chembase.cn/molecule-295825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bicyclo[3.2.0]hept-2-en-6-one
IUPAC Traditional name
bicyclo[3.2.0]hept-2-en-6-one
Synonyms
Bicyclo[3.2.0]hept-2-en-6-one
双环[3.2.0]庚-2-烯-6-酮
CAS Number
13173-09-6
MDL Number
MFCD00066201
PubChem SID
180681356
PubChem CID
297183

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 297183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.866465  H Acceptors
H Donor LogD (pH = 5.5) 1.0479834 
LogD (pH = 7.4) 1.0479834  Log P 1.0479834 
Molar Refractivity 32.0839 cm3 Polarizability 11.994714 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN1224 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-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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