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578-46-1 molecular structure
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5-methyl-2-nitroaniline

ChemBase ID: 151647
Molecular Formular: C7H8N2O2
Molecular Mass: 152.15062
Monoisotopic Mass: 152.05857751
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)N)[N+](=O)[O-]
Canonical SMILES:
Cc1ccc(c(c1)N)[N+](=O)[O-]
InChI:
InChI=1S/C7H8N2O2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3
InChIKey:
IGDYNWKWXUCIJB-UHFFFAOYSA-N

Cite this record

CBID:151647 http://www.chembase.cn/molecule-151647.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-2-nitroaniline
IUPAC Traditional name
5-methyl-2-nitroaniline
Synonyms
5-methyl-2-nitroaniline
3-Amino-4-nitrotoluene
6-Nitro-m-toluidine
5-Methyl-2-nitroaniline
3-Amino-4-nitrotoluene
6-硝基间甲苯胺
5-甲基-2-硝基苯胺
CAS Number
578-46-1
EC Number
209-423-7
MDL Number
MFCD00007814
Beilstein Number
2691416
PubChem SID
24855829
162245797
PubChem CID
11356

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.340578  H Acceptors
H Donor LogD (pH = 5.5) 2.247721 
LogD (pH = 7.4) 2.2477255  Log P 2.2477255 
Molar Refractivity 42.1201 cm3 Polarizability 15.119615 Å3
Polar Surface Area 69.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
106-110°C expand Show data source
110 - 111°C expand Show data source
110-111 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.297 expand Show data source
RTECS
XU8060000 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
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
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
RID/ADR
UN 2660 6.1/PG 3 expand Show data source
Gene Information
rat ... Nos1(24598) expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source
Linear Formula
CH3C6H3(NO2)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 261661 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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