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121-86-8 molecular structure
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2-chloro-1-methyl-4-nitrobenzene

ChemBase ID: 110389
Molecular Formular: C7H6ClNO2
Molecular Mass: 171.58104
Monoisotopic Mass: 171.00870612
SMILES and InChIs

SMILES:
Cc1ccc(cc1Cl)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)Cl)C
InChI:
InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
InChIKey:
LLYXJBROWQDVMI-UHFFFAOYSA-N

Cite this record

CBID:110389 http://www.chembase.cn/molecule-110389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-methyl-4-nitrobenzene
IUPAC Traditional name
2-chloro-4-nitrotoluene
Synonyms
2-Chloro-1-methyl-4-nitrobenzene
2-Chloro-4-nitrotoluene
2-Chloro-1-methyl-4-nitrobenzene
3-Chloro-4-methylnitrobenzene
4-Nitro-2-chlorotoluene
NSC 60111
1-Chloro-2-methyl-5-nitrobenzene
2-Chloro-4-nitro-1-methylbenzene
2-Chloro-4-nitrophenylmethane
3-Chloro-4-methyl-1-nitrobenzene
2-CHLORO-4-NITROTOLUENE
2-氯-1-甲基-4-硝基苯
2-氯-4-硝基甲苯
CAS Number
121-86-8
EC Number
204-501-7
MDL Number
MFCD00007210
Beilstein Number
1817924
PubChem SID
24847649
24869631
162095894
PubChem CID
8491

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0306962  LogD (pH = 7.4) 3.0306962 
Log P 3.0306962  Molar Refractivity 42.2245 cm3
Polarizability 15.889431 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-64 °C(lit.) expand Show data source
62-66°C expand Show data source
Boiling Point
260°C expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
RTECS
XS9100000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3457 expand Show data source
UN3457 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
22-52/53 expand Show data source
36/38-51/53 expand Show data source
Safety Statements
26-37-61 expand Show data source
61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H315-H319-H411-H401 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3457 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3C6H3(NO2)Cl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05214817 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 125148 external link
Packaging
10 g in poly bottle
Toronto Research Chemicals - C374880 external link
2-Chloro-4-nitrotoluene is a substituted toluene used in the preparation of wide range of compounds such as herbicides, analgesics and

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mei, J. et al.: Nongyao, 48, 476 (2009)
  • • Bhattacharya, A. et al.: Tetrahed. Lett., 47, 1861 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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