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157554-76-2 molecular structure
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N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]acetamide

ChemBase ID: 50726
Molecular Formular: C9H6BrF3N2O3
Molecular Mass: 327.0547496
Monoisotopic Mass: 325.95138872
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(cc(C(F)(F)F)c(c1)Br)NC(=O)C
Canonical SMILES:
CC(=O)Nc1cc(c(cc1[N+](=O)[O-])Br)C(F)(F)F
InChI:
InChI=1S/C9H6BrF3N2O3/c1-4(16)14-7-2-5(9(11,12)13)6(10)3-8(7)15(17)18/h2-3H,1H3,(H,14,16)
InChIKey:
RWLYLAWSMVHCEI-UHFFFAOYSA-N

Cite this record

CBID:50726 http://www.chembase.cn/molecule-50726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]acetamide
IUPAC Traditional name
N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]acetamide
Synonyms
N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]acetamide
N-[4-Bromo-2-nitro-5-(trifluoromethyl)phenyl]-acetamide
N-(4-BROMO-5-(TRIFLUOROMETHYL)-2-NITROPHENYL)ACETAMIDE
CAS Number
157554-76-2
MDL Number
MFCD09263995
PubChem SID
162055489
PubChem CID
11709640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11709640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.034813  H Acceptors
H Donor LogD (pH = 5.5) 2.7975402 
LogD (pH = 7.4) 2.7974458  Log P 2.7975414 
Molar Refractivity 60.838 cm3 Polarizability 21.76785 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
101 - 103 °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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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