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2040-05-3 molecular structure
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1-(2,6-dichlorophenyl)ethan-1-one

ChemBase ID: 89821
Molecular Formular: C8H6Cl2O
Molecular Mass: 189.03864
Monoisotopic Mass: 187.97957017
SMILES and InChIs

SMILES:
O=C(c1c(cccc1Cl)Cl)C
Canonical SMILES:
CC(=O)c1c(Cl)cccc1Cl
InChI:
InChI=1S/C8H6Cl2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
InChIKey:
HYBDSXBLGCQKRE-UHFFFAOYSA-N

Cite this record

CBID:89821 http://www.chembase.cn/molecule-89821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6-dichlorophenyl)ethan-1-one
IUPAC Traditional name
1-(2,6-dichlorophenyl)ethanone
Synonyms
2',6'-Dichloroacetophenone
2',6'-Dichloroacetophenone 98%
2′,6′-Dichloroacetophenone
2',6'-二氯苯乙酮
2′,6′-二氯苯乙酮
CAS Number
2040-05-3
EC Number
218-035-7
MDL Number
MFCD00016339
Beilstein Number
2440104
PubChem SID
24881469
162076677
PubChem CID
74877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 74877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.111634  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 17.87147 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)
Melting Point
37-41 °C(lit.) expand Show data source
37-44°C expand Show data source
41-44°C expand Show data source
Boiling Point
176-180°C/83mm expand Show data source
176-180°C/83mm expand Show data source
Storage Warning
Irritant/Lachrymatory expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
Cl2C6H3COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 593753 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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