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56041-57-7 molecular structure
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1-(2,3-dichlorophenyl)ethan-1-one

ChemBase ID: 92039
Molecular Formular: C8H6Cl2O
Molecular Mass: 189.03864
Monoisotopic Mass: 187.97957017
SMILES and InChIs

SMILES:
O=C(c1c(c(ccc1)Cl)Cl)C
Canonical SMILES:
CC(=O)c1cccc(c1Cl)Cl
InChI:
InChI=1S/C8H6Cl2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
InChIKey:
KMABBMYSEVZARZ-UHFFFAOYSA-N

Cite this record

CBID:92039 http://www.chembase.cn/molecule-92039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dichlorophenyl)ethan-1-one
IUPAC Traditional name
1-(2,3-dichlorophenyl)ethanone
Synonyms
1-(2,3-Dichlorophenyl)ethan-1-one
2',3'-Dichloroacetophenone 95+%
1-(2,3-Dichlorophenyl)ethanone
1-(2,3-dichlorophenyl)ethan-1-one
2',3'-Dichloroacetophenone
2',3'-二氯苯乙酮
CAS Number
56041-57-7
EC Number
259-954-3
MDL Number
MFCD00052988
Beilstein Number
2438815
PubChem SID
162078737
PubChem CID
91986

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.485728  H Acceptors
H Donor LogD (pH = 5.5) 2.7389827 
LogD (pH = 7.4) 2.7389827  Log P 2.7389827 
Molar Refractivity 46.0704 cm3 Polarizability 17.884348 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
106-108°C/2.0mm expand Show data source
106-108°C/2mm expand Show data source
Density
1.293 expand Show data source
Refractive Index
1.558 expand Show data source
1.5600 expand Show data source
Hydrophobicity(logP)
2.729 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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