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10147-71-4 molecular structure
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2-chloro-N-(3-nitrophenyl)acetamide

ChemBase ID: 26928
Molecular Formular: C8H7ClN2O3
Molecular Mass: 214.60578
Monoisotopic Mass: 214.01451977
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(NC(=O)CCl)ccc1)[O-]
Canonical SMILES:
ClCC(=O)Nc1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C8H7ClN2O3/c9-5-8(12)10-6-2-1-3-7(4-6)11(13)14/h1-4H,5H2,(H,10,12)
InChIKey:
UCBHRCPNMDOUMV-UHFFFAOYSA-N

Cite this record

CBID:26928 http://www.chembase.cn/molecule-26928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(3-nitrophenyl)acetamide
IUPAC Traditional name
2-chloro-N-(3-nitrophenyl)acetamide
Synonyms
2-Chloro-N-(3-nitrophenyl)acetamide
alpha-Chloro-3-nitroacetanilide
N-Chloroacetyl-3-nitroaniline
2-Chloro-3'-nitroacetanilide
2-氯-3'-硝基乙酰苯胺
CAS Number
10147-71-4
EC Number
000-000-0
MDL Number
MFCD00024359
Beilstein Number
913533
PubChem SID
160990235
PubChem CID
532066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 532066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.671353  H Acceptors
H Donor LogD (pH = 5.5) 1.6882842 
LogD (pH = 7.4) 1.688282  Log P 1.6882842 
Molar Refractivity 51.9947 cm3 Polarizability 19.04117 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
112-115°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
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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