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34959-81-4 molecular structure
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ethyl 3-chloro-2,4-dioxopentanoate

ChemBase ID: 65912
Molecular Formular: C7H9ClO4
Molecular Mass: 192.59696
Monoisotopic Mass: 192.01893645
SMILES and InChIs

SMILES:
C(=O)(C(=O)C(C(=O)C)Cl)OCC
Canonical SMILES:
CCOC(=O)C(=O)C(C(=O)C)Cl
InChI:
InChI=1S/C7H9ClO4/c1-3-12-7(11)6(10)5(8)4(2)9/h5H,3H2,1-2H3
InChIKey:
KJXBRTITCZOHRP-UHFFFAOYSA-N

Cite this record

CBID:65912 http://www.chembase.cn/molecule-65912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-chloro-2,4-dioxopentanoate
IUPAC Traditional name
ethyl 3-chloro-2,4-dioxopentanoate
Synonyms
Ethyl 3-chloro-2,4-dioxopentanoate
CAS Number
34959-81-4
MDL Number
MFCD00173820
PubChem SID
162031651
PubChem CID
3006755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3006755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7711377  H Acceptors
H Donor LogD (pH = 5.5) 1.6405567 
LogD (pH = 7.4) 0.9442753  Log P 1.6631967 
Molar Refractivity 41.7918 cm3 Polarizability 16.577782 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.472 expand Show data source
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
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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