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2032-75-9 molecular structure
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2,2-dichloro-2H-1,3-benzodioxole

ChemBase ID: 29832
Molecular Formular: C7H4Cl2O2
Molecular Mass: 191.01146
Monoisotopic Mass: 189.95883473
SMILES and InChIs

SMILES:
O1C(Oc2c1cccc2)(Cl)Cl
Canonical SMILES:
ClC1(Cl)Oc2c(O1)cccc2
InChI:
InChI=1S/C7H4Cl2O2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H
InChIKey:
NMNKOUVBELKKTR-UHFFFAOYSA-N

Cite this record

CBID:29832 http://www.chembase.cn/molecule-29832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dichloro-2H-1,3-benzodioxole
IUPAC Traditional name
2,2-dichloro-1,3-benzodioxole
Synonyms
2,2-Dichloro-1,3-benzodioxole
1,2-(Dichloromethylenedioxy)benzene
2,2-Dichloro-1,3-benzodioxole
2,2-二氯-1,3-苯并二噁茂
CAS Number
2032-75-9
EC Number
426-850-6
MDL Number
MFCD00196818
PubChem SID
160993139
PubChem CID
11041568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11041568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.564402  LogD (pH = 7.4) 3.564402 
Log P 3.564402  Molar Refractivity 29.8948 cm3
Polarizability 16.609533 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
100°C/20mm expand Show data source
215°C expand Show data source
Flash Point
85°C(185°F) expand Show data source
Density
1.540 expand Show data source
Storage Warning
Corrosive/Store under Argon/Moisture Sensitive expand Show data source
IRRITANT, KEEP COLD, FLAMMABLE expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
14-22-35-43 expand Show data source
Safety Statements
7/8-23-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Hazard statements
H301-H317-H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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