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454-07-9 molecular structure
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N-(2-fluoro-5-nitrophenyl)acetamide

ChemBase ID: 42933
Molecular Formular: C8H7FN2O3
Molecular Mass: 198.1511832
Monoisotopic Mass: 198.04407031
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(NC(=O)C)c(cc1)F)[O-]
Canonical SMILES:
CC(=O)Nc1cc(ccc1F)[N+](=O)[O-]
InChI:
InChI=1S/C8H7FN2O3/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9/h2-4H,1H3,(H,10,12)
InChIKey:
PXJGUIPZTSDKMY-UHFFFAOYSA-N

Cite this record

CBID:42933 http://www.chembase.cn/molecule-42933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-fluoro-5-nitrophenyl)acetamide
IUPAC Traditional name
N-(2-fluoro-5-nitrophenyl)acetamide
Synonyms
N1-(2-fluoro-5-nitrophenyl)acetamide
1-Acetamido-2-fluoro-5-nitrobenzene
N1-(2-fluoro-5-nitrophenyl)acetamide
N-(2-Fluoro-5-nitrophenyl)acetamide
CAS Number
454-07-9
MDL Number
MFCD00661814
PubChem SID
162047696
PubChem CID
2779405

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.749134  H Acceptors
H Donor LogD (pH = 5.5) 1.293642 
LogD (pH = 7.4) 1.2936238  Log P 1.2936423 
Molar Refractivity 48.4621 cm3 Polarizability 16.935823 Å3
Polar Surface Area 74.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 - 182 °C expand Show data source
180-182°C expand Show data source
Storage Warning
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
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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