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329940-56-9 molecular structure
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2-chloro-4-nitro-N-(2-phenylethyl)benzamide

ChemBase ID: 300864
Molecular Formular: C15H13ClN2O3
Molecular Mass: 304.72832
Monoisotopic Mass: 304.06146997
SMILES and InChIs

SMILES:
c1ccc(cc1)CCNC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
Canonical SMILES:
O=C(c1ccc(cc1Cl)[N+](=O)[O-])NCCc1ccccc1
InChI:
InChI=1S/C15H13ClN2O3/c16-14-10-12(18(20)21)6-7-13(14)15(19)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,17,19)
InChIKey:
ZNZMAESWIOHMMI-UHFFFAOYSA-N

Cite this record

CBID:300864 http://www.chembase.cn/molecule-300864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-nitro-N-(2-phenylethyl)benzamide
IUPAC Traditional name
2-chloro-4-nitro-N-(2-phenylethyl)benzamide
Synonyms
2-Chloro-4-nitro-N-phenethylbenzamide
2-Chloro-4-nitro-N-(2-phenylethyl)benzamide
CAS Number
329940-56-9
MDL Number
MFCD01188665

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.622958  H Acceptors
H Donor LogD (pH = 5.5) 3.6047254 
LogD (pH = 7.4) 3.604723  Log P 3.6047254 
Molar Refractivity 81.5302 cm3 Polarizability 30.223068 Å3
Polar Surface Area 74.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
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-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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