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6302-55-2 molecular structure
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1-(4-chlorophenyl)butane-1,3-dione

ChemBase ID: 76132
Molecular Formular: C10H9ClO2
Molecular Mass: 196.63026
Monoisotopic Mass: 196.02910721
SMILES and InChIs

SMILES:
Clc1ccc(cc1)C(=O)CC(=O)C
Canonical SMILES:
O=C(c1ccc(cc1)Cl)CC(=O)C
InChI:
InChI=1S/C10H9ClO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKey:
TVWDRSJRFMTIPQ-UHFFFAOYSA-N

Cite this record

CBID:76132 http://www.chembase.cn/molecule-76132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)butane-1,3-dione
IUPAC Traditional name
1-(4-chlorophenyl)butane-1,3-dione
Synonyms
1-(4-chlorophenyl)butane-1,3-dione
1-(4-Chlorophenyl)butane-1,3-dione
4'-Chloro-3-oxobutyrophenone
4-Chlorobenzoylacetone
CAS Number
6302-55-2
MDL Number
MFCD00463137
PubChem SID
162041047
PubChem CID
238083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 238083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.891487  H Acceptors
H Donor LogD (pH = 5.5) 2.3566158 
LogD (pH = 7.4) 2.3430169  Log P 2.356792 
Molar Refractivity 51.1608 cm3 Polarizability 19.704556 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68 - 70°C expand Show data source
Hydrophobicity(logP)
1.876 expand Show data source
Storage Warning
Irritant 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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