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1120-53-2 molecular structure
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cyclobuta-1,3-diene

ChemBase ID: 126793
Molecular Formular: C4H4
Molecular Mass: 52.07456
Monoisotopic Mass: 52.03130013
SMILES and InChIs

SMILES:
C1=CC=C1
Canonical SMILES:
C1=CC=C1
InChI:
InChI=1S/C4H4/c1-2-4-3-1/h1-4H
InChIKey:
HWEQKSVYKBUIIK-UHFFFAOYSA-N

Cite this record

CBID:126793 http://www.chembase.cn/molecule-126793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclobuta-1,3-diene
IUPAC Traditional name
cyclobutadiene
Synonyms
Cyclobutadiene
[4]Annulene
Cyclobutadiene
CAS Number
1120-53-2
PubChem SID
162221121
PubChem CID
136879
CHEBI ID
33657
Chemspider ID
120626
Wikipedia Title
Cyclobutadiene

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0544313  LogD (pH = 7.4) 1.0544313 
Log P 1.0544313  Molar Refractivity 20.6372 cm3
Polarizability 6.9361463 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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