Home > Compound List > Compound details
3531-19-9 molecular structure
click picture or here to close

2-chloro-4,6-dinitroaniline

ChemBase ID: 53489
Molecular Formular: C6H4ClN3O4
Molecular Mass: 217.56666
Monoisotopic Mass: 216.9890333
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(c(cc([N+](=O)[O-])c1)Cl)N
Canonical SMILES:
[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N
InChI:
InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
InChIKey:
LHRIICYSGQGXSX-UHFFFAOYSA-N

Cite this record

CBID:53489 http://www.chembase.cn/molecule-53489.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4,6-dinitroaniline
IUPAC Traditional name
2-chloro-4,6-dinitroaniline
Synonyms
(2-Chloro-4,6-dinitrophenyl)amine
6-Chloro-2,4-dinitroaniline
2-Chloro-4,6-dinitroaniline
6-氯-2,4-二硝基苯胺
2-氯-4,6-二硝基苯胺
CAS Number
3531-19-9
EC Number
222-564-9
MDL Number
MFCD00007147
PubChem SID
162058252
24853495
PubChem CID
19052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.71744  H Acceptors
H Donor LogD (pH = 5.5) 2.2783327 
LogD (pH = 7.4) 2.2783132  Log P 2.278333 
Molar Refractivity 48.2042 cm3 Polarizability 17.411263 Å3
Polar Surface Area 112.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153-155°C expand Show data source
157-159 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
BX1226000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
X expand Show data source
UN Number
2811 expand Show data source
UN2237 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
21/22-33-36/38-51/53 expand Show data source
26/27/28-33-51/53 expand Show data source
Safety Statements
26-28-36/37-61 expand Show data source
28-36/37-45-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H330-H373-H411 expand Show data source
H311-H302-H315-H319-H373-H411 expand Show data source
GHS Precautionary statements
P260-P264-P273-P280-P284-P301 + P310 expand Show data source
P260-P305+P351+P338-P361-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Linear Formula
ClC6H2(NO2)2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 225428 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle