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1020732-21-1 molecular structure
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2-chloro-1-cyclobutylbutane-1,3-dione

ChemBase ID: 65399
Molecular Formular: C8H11ClO2
Molecular Mass: 174.62474
Monoisotopic Mass: 174.04475727
SMILES and InChIs

SMILES:
C(C(=O)C)(C(=O)C1CCC1)Cl
Canonical SMILES:
ClC(C(=O)C1CCC1)C(=O)C
InChI:
InChI=1S/C8H11ClO2/c1-5(10)7(9)8(11)6-3-2-4-6/h6-7H,2-4H2,1H3
InChIKey:
XJBMOSHSHBJAEP-UHFFFAOYSA-N

Cite this record

CBID:65399 http://www.chembase.cn/molecule-65399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-cyclobutylbutane-1,3-dione
IUPAC Traditional name
2-chloro-1-cyclobutylbutane-1,3-dione
Synonyms
2-Chloro-1-cyclobutyl-butane-1,3-dione
CAS Number
1020732-21-1
MDL Number
MFCD19443894
PubChem SID
162031138
PubChem CID
57486967

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070738 external link Add to cart Please log in.
Data Source Data ID
PubChem 57486967 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.4631715  H Acceptors
H Donor LogD (pH = 5.5) 2.1471007 
LogD (pH = 7.4) 1.2108611  Log P 2.191932 
Molar Refractivity 42.4794 cm3 Polarizability 16.770529 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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