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603-83-8 molecular structure
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2-methyl-3-nitroaniline

ChemBase ID: 68865
Molecular Formular: C7H8N2O2
Molecular Mass: 152.15062
Monoisotopic Mass: 152.05857751
SMILES and InChIs

SMILES:
Nc1c(c(ccc1)[N+](=O)[O-])C
Canonical SMILES:
[O-][N+](=O)c1cccc(c1C)N
InChI:
InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3
InChIKey:
HFCFJYRLBAANKN-UHFFFAOYSA-N

Cite this record

CBID:68865 http://www.chembase.cn/molecule-68865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-nitroaniline
IUPAC Traditional name
3-nitro-o-toluidine
Synonyms
2-Amino-6-nitrotoluene
2-Methyl-3-nitroaniline
2-Methyl-3-nitroaniline
3-Nitro-o-toluidine
2-Amino-6-nitrotoluene
2-Methyl-3-nitroaniline
2-氨基-6-硝基甲苯
3-硝基-邻甲苯胺
2-甲基-3-硝基苯胺
CAS Number
603-83-8
EC Number
210-059-6
MDL Number
MFCD00007731
Beilstein Number
388393
PubChem SID
24847243
162034595
24869601
24846242
PubChem CID
11783

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5976106  LogD (pH = 7.4) 1.597724 
Log P 1.5977254  Molar Refractivity 42.1201 cm3
Polarizability 15.119513 Å3 Polar Surface Area 69.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-90 °C(lit.) expand Show data source
88-91°C expand Show data source
88-92°C expand Show data source
89-92 °C expand Show data source
Boiling Point
305 °C(lit.) expand Show data source
305°C expand Show data source
305°C expand Show data source
Density
1.378 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
RTECS
XU8200000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2660 expand Show data source
UN2660 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
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
23/24/25-33-51/53 expand Show data source
Safety Statements
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
H301-H311-H331-H373-H411 expand Show data source
H301-H311-H331-H373-H411-H401 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P311 expand Show data source
P280H-P273-P302+P352-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2660 6.1/PG 3 expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H3(NO2)NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05223316 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 115843 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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