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2044-88-4 molecular structure
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N-methyl-2,4-dinitroaniline

ChemBase ID: 173579
Molecular Formular: C7H7N3O4
Molecular Mass: 197.14818
Monoisotopic Mass: 197.04365572
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])cc([N+](=O)[O-])ccc1NC
Canonical SMILES:
CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3
InChIKey:
IQEJEZOCXWJNKR-UHFFFAOYSA-N

Cite this record

CBID:173579 http://www.chembase.cn/molecule-173579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-2,4-dinitroaniline
IUPAC Traditional name
N-methyl-2,4-dinitroaniline
Synonyms
N-Methyl-2,4-dinitro-benzenamine
N-Methyl-2,4-dinitro-aniline
(2,4-Dinitrophenyl)methylamine
1-(Methylamino)-2,4-dinitrobenzene
2,4-Dinitro-N-methylaniline
NSC 36958
N-Methyl-2,4-dinitroaniline
CAS Number
2044-88-4
PubChem SID
164229489
PubChem CID
74891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M303620 external link Add to cart
PubChem 74891 external link
Data Source Data ID Price
TRC
M303620 external link Add to cart Please log in.
Data Source Data ID
PubChem 74891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.251363  H Acceptors
H Donor LogD (pH = 5.5) 1.9759923 
LogD (pH = 7.4) 1.9759923  Log P 1.9759923 
Molar Refractivity 50.9012 cm3 Polarizability 17.215117 Å3
Polar Surface Area 103.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Powder expand Show data source
Melting Point
171-172°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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