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386715-49-7 molecular structure
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1-(3,5-dichlorophenyl)propane-1,2-dione

ChemBase ID: 10149
Molecular Formular: C9H6Cl2O2
Molecular Mass: 217.04874
Monoisotopic Mass: 215.97448479
SMILES and InChIs

SMILES:
c1(C(=O)C(=O)C)cc(cc(c1)Cl)Cl
Canonical SMILES:
O=C(c1cc(Cl)cc(c1)Cl)C(=O)C
InChI:
InChI=1S/C9H6Cl2O2/c1-5(12)9(13)6-2-7(10)4-8(11)3-6/h2-4H,1H3
InChIKey:
WWMMJQWHEMLODX-UHFFFAOYSA-N

Cite this record

CBID:10149 http://www.chembase.cn/molecule-10149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,5-dichlorophenyl)propane-1,2-dione
IUPAC Traditional name
1-(3,5-dichlorophenyl)propane-1,2-dione
Synonyms
1-(3,5-Dichlorophenyl)-1,2-propandione
CAS Number
386715-49-7
MDL Number
MFCD01941316
PubChem SID
160973456
PubChem CID
2736071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.887745  H Acceptors
H Donor LogD (pH = 5.5) 3.0282023 
LogD (pH = 7.4) 3.0282023  Log P 3.0282023 
Molar Refractivity 51.4164 cm3 Polarizability 19.804436 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
45-46°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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