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861523-55-9 molecular structure
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N-(4-iodo-3-nitrophenyl)acetamide

ChemBase ID: 140603
Molecular Formular: C8H7IN2O3
Molecular Mass: 306.05725
Monoisotopic Mass: 305.95014009
SMILES and InChIs

SMILES:
CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])I
Canonical SMILES:
CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])I
InChI:
InChI=1S/C8H7IN2O3/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14/h2-4H,1H3,(H,10,12)
InChIKey:
ZKVJZYIQPHDYMR-UHFFFAOYSA-N

Cite this record

CBID:140603 http://www.chembase.cn/molecule-140603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-iodo-3-nitrophenyl)acetamide
IUPAC Traditional name
N-(4-iodo-3-nitrophenyl)acetamide
Synonyms
N-(4-Iodo-3-nitrophenyl)acetamide
N-(4-碘-3-硝基苯基)乙酰胺
CAS Number
861523-55-9
MDL Number
MFCD09265037
PubChem SID
162234845
24884935
PubChem CID
16218206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
667692 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 61.6082 cm3 Polarizability 22.5206 Å3
Polar Surface Area 74.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.676272 
H Acceptors H Donor
LogD (pH = 5.5) 2.0798848  LogD (pH = 7.4) 2.0798845 
Log P 2.0798848 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136-140 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H7IN2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 667692 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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