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615-93-0 molecular structure
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2,5-dichlorocyclohexa-2,5-diene-1,4-dione

ChemBase ID: 90322
Molecular Formular: C6H2Cl2O2
Molecular Mass: 176.98488
Monoisotopic Mass: 175.94318466
SMILES and InChIs

SMILES:
O=C1C=C(C(=O)C=C1Cl)Cl
Canonical SMILES:
ClC1=CC(=O)C(=CC1=O)Cl
InChI:
InChI=1S/C6H2Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H
InChIKey:
LNXVNZRYYHFMEY-UHFFFAOYSA-N

Cite this record

CBID:90322 http://www.chembase.cn/molecule-90322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dichlorocyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
2,5-dichlorocyclohexa-2,5-diene-1,4-dione
Synonyms
2,5-Dichloro-1,4-benzoquinone
2,5-Dichlorocyclohexa-2,5-diene-1,4-dione
2,5-Dichloro-1,4-benzoquinone
2,5-二氯-1,4-苯醌
CAS Number
615-93-0
EC Number
210-453-8
MDL Number
MFCD00041736
PubChem SID
162077142
24867059
PubChem CID
12011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8020184  LogD (pH = 7.4) 1.8020184 
Log P 1.8020184  Molar Refractivity 40.6114 cm3
Polarizability 14.583284 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
158-162°C expand Show data source
160-163 °C(lit.) expand Show data source
160-163°C°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
DK3990000 expand Show data source
European Hazard Symbols
X expand Show data source
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
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C6H2Cl2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 431974 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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