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695-99-8 molecular structure
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2-chlorocyclohexa-2,5-diene-1,4-dione

ChemBase ID: 151480
Molecular Formular: C6H3ClO2
Molecular Mass: 142.53982
Monoisotopic Mass: 141.98215702
SMILES and InChIs

SMILES:
C1=CC(=O)C(=CC1=O)Cl
Canonical SMILES:
O=C1C=CC(=O)C(=C1)Cl
InChI:
InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H
InChIKey:
WOGWYSWDBYCVDY-UHFFFAOYSA-N

Cite this record

CBID:151480 http://www.chembase.cn/molecule-151480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chlorocyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
2-chlorocyclohexa-2,5-diene-1,4-dione
Synonyms
2-Chloro-1,4-benzoquinone
2-氯-1,4-苯醌
CAS Number
695-99-8
MDL Number
MFCD00075260
PubChem SID
24861155
162245633
PubChem CID
69671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4130661  LogD (pH = 7.4) 1.4130661 
Log P 1.4130661  Molar Refractivity 35.8201 cm3
Polarizability 12.64012 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
26-36/37 expand Show data source
26-37/39 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
95% expand Show data source
Empirical Formula (Hill Notation)
C6H3ClO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 343382 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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