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619-31-8 molecular structure
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N,N-dimethyl-3-nitroaniline

ChemBase ID: 76459
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
N(c1cc(ccc1)[N+](=O)[O-])(C)C
Canonical SMILES:
CN(c1cccc(c1)[N+](=O)[O-])C
InChI:
InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3
InChIKey:
CJDICMLSLYHRPT-UHFFFAOYSA-N

Cite this record

CBID:76459 http://www.chembase.cn/molecule-76459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethyl-3-nitroaniline
IUPAC Traditional name
N,N-dimethyl-3-nitroaniline
Synonyms
3-(N,N-Dimethylamino)nitrobenzene
N,N-Dimethyl-3-nitroaniline
N,N-Dimethyl-3-nitroaniline
3-Nitro-N,N-dimethylaniline
N,N-二甲基-3-硝基苯胺
CAS Number
619-31-8
EC Number
210-590-3
MDL Number
MFCD00007236
Beilstein Number
1841745
PubChem SID
162041363
PubChem CID
69269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.021201  LogD (pH = 7.4) 2.021273 
Log P 2.0212739  Molar Refractivity 46.8071 cm3
Polarizability 17.022734 Å3 Polar Surface Area 46.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57-60°C expand Show data source
59-60 °C(lit.) expand Show data source
59-60°C expand Show data source
Storage Warning
Toxic expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 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
III expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source
Linear Formula
O2NC6H4N(CH3)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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