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160088-53-9 molecular structure
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N-(5-chloro-4-methoxy-2-nitrophenyl)acetamide

ChemBase ID: 53411
Molecular Formular: C9H9ClN2O4
Molecular Mass: 244.63176
Monoisotopic Mass: 244.02508446
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(cc(c(c1)OC)Cl)NC(=O)C
Canonical SMILES:
COc1cc([N+](=O)[O-])c(cc1Cl)NC(=O)C
InChI:
InChI=1S/C9H9ClN2O4/c1-5(13)11-7-3-6(10)9(16-2)4-8(7)12(14)15/h3-4H,1-2H3,(H,11,13)
InChIKey:
UDVMKRHMXJOWQA-UHFFFAOYSA-N

Cite this record

CBID:53411 http://www.chembase.cn/molecule-53411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-chloro-4-methoxy-2-nitrophenyl)acetamide
IUPAC Traditional name
N-(5-chloro-4-methoxy-2-nitrophenyl)acetamide
Synonyms
N-(5-Chloro-4-methoxy-2-nitrophenyl)acetamide
N-(5-Chloro-4-methoxy-2-nitrophenyl)acetamide
5'-Chloro-4'-methoxy-2'-nitroacetanilide
CAS Number
160088-53-9
MDL Number
MFCD00126497
PubChem SID
162058174
PubChem CID
2780653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2780653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.783154  H Acceptors
H Donor LogD (pH = 5.5) 1.5973135 
LogD (pH = 7.4) 1.5972967  Log P 1.5973138 
Molar Refractivity 59.5137 cm3 Polarizability 21.671618 Å3
Polar Surface Area 84.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161 - 162 °C expand Show data source
161-162°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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