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611-05-2 molecular structure
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3-methyl-4-nitroaniline

ChemBase ID: 92366
Molecular Formular: C7H8N2O2
Molecular Mass: 152.15062
Monoisotopic Mass: 152.05857751
SMILES and InChIs

SMILES:
Nc1cc(c(cc1)[N+](=O)[O-])C
Canonical SMILES:
Nc1ccc(c(c1)C)[N+](=O)[O-]
InChI:
InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3
InChIKey:
XPAYEWBTLKOEDA-UHFFFAOYSA-N

Cite this record

CBID:92366 http://www.chembase.cn/molecule-92366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4-nitroaniline
IUPAC Traditional name
3-methyl-4-nitroaniline
Synonyms
3-Methyl-4-nitro-benzenamine
1-Amino-3-methyl-4-nitrobenzene
2-Methyl-4-aminonitrobenzene
3-Methyl-4-nitroaniline
3-Methyl-4-nitrophenylamine
6-Nitro-3-aminotoluene
NSC 17041
3-Methyl-4-nitrobenzeneamine
3-Amino-6-nitrotoluene
4-Nitro-m-toluidine
3-Methyl-4-nitroaniline
3-Methyl-4-nitroaniline
3-甲基-4-硝基苯胺
CAS Number
611-05-2
EC Number
210-247-8
MDL Number
MFCD00091833
Beilstein Number
2209112
PubChem SID
162079064
PubChem CID
11898

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.597646  LogD (pH = 7.4) 1.5977244 
Log P 1.5977254  Molar Refractivity 42.1201 cm3
Polarizability 15.118653 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)
Solubility
Methanol expand Show data source
Apperance
Brown Crystalline Solid expand Show data source
Melting Point
132 - 134°C expand Show data source
133-137°C expand Show data source
Hydrophobicity(logP)
1.677 expand Show data source
Storage Warning
Toxic 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
UN2660 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
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
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H301-H311-H331-H373-H411-H401 expand Show data source
GHS Precautionary statements
P280H-P273-P302+P352-P309-P310 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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