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2719-15-5 molecular structure
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N-(2-methyl-4-nitrophenyl)acetamide

ChemBase ID: 74186
Molecular Formular: C9H10N2O3
Molecular Mass: 194.1873
Monoisotopic Mass: 194.06914219
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(cc1)NC(=O)C)C)[O-]
Canonical SMILES:
CC(=O)Nc1ccc(cc1C)[N+](=O)[O-]
InChI:
InChI=1S/C9H10N2O3/c1-6-5-8(11(13)14)3-4-9(6)10-7(2)12/h3-5H,1-2H3,(H,10,12)
InChIKey:
JZEOVPGWIWSSAK-UHFFFAOYSA-N

Cite this record

CBID:74186 http://www.chembase.cn/molecule-74186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-methyl-4-nitrophenyl)acetamide
IUPAC Traditional name
N-(2-methyl-4-nitrophenyl)acetamide
Synonyms
N1-(2-methyl-4-nitrophenyl)acetamide
2-Methyl-4-nitroacetanilide
2'-Methyl-4'-nitroacetanilide
2'-甲基-4'-硝基乙酰苯胺
CAS Number
2719-15-5
MDL Number
MFCD00033896
PubChem SID
162039105
PubChem CID
75936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.268241  H Acceptors
H Donor LogD (pH = 5.5) 1.6643617 
LogD (pH = 7.4) 1.6643612  Log P 1.6643617 
Molar Refractivity 52.2827 cm3 Polarizability 18.885277 Å3
Polar Surface Area 72.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198-200°C expand Show data source
198-200°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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