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3698-83-7 molecular structure
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1,5-dichloro-2,4-dinitrobenzene

ChemBase ID: 90270
Molecular Formular: C6H2Cl2N2O4
Molecular Mass: 236.99708
Monoisotopic Mass: 235.93916191
SMILES and InChIs

SMILES:
Clc1c(cc(c(c1)Cl)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
Clc1cc(Cl)c(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H
InChIKey:
ZPXDNSYFDIHPOJ-UHFFFAOYSA-N

Cite this record

CBID:90270 http://www.chembase.cn/molecule-90270.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dichloro-2,4-dinitrobenzene
IUPAC Traditional name
1,5-dichloro-2,4-dinitrobenzene
Synonyms
1,3,-Dichloro-4,6-dinitrobenzene
1,5-Dichloro-2,4-dinitrobenzene
1,3-Dichloro-4,6-dinitrobenzene
1,5-Dichloro-2,4-dinitrobenzene
1,3-Dichloro-4,6-dinitrobenzene
1,3-二氯-4,6-二硝基苯
1,5-二氯-2,4-二硝基苯
CAS Number
3698-83-7
EC Number
223-027-1
MDL Number
MFCD00024186
Beilstein Number
1685438
PubChem SID
162077102
24873682
PubChem CID
77286

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0613036  LogD (pH = 7.4) 3.0613036 
Log P 3.0613036  Molar Refractivity 48.3086 cm3
Polarizability 18.288477 Å3 Polar Surface Area 86.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 17.897081 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
101-104 °C(lit.) expand Show data source
101-104°C expand Show data source
98-103°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
3077 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/37/38-50/53 expand Show data source
50 expand Show data source
Safety Statements
61 expand Show data source
9-26-36/37-57 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335-H400-H410 expand Show data source
H400 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
Cl2C6H2(NO2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 513237 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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