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1018134-12-7 molecular structure
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2-chloro-N-ethyl-N-(3-methylphenyl)benzamide

ChemBase ID: 300889
Molecular Formular: C16H16ClNO
Molecular Mass: 273.75734
Monoisotopic Mass: 273.09204182
SMILES and InChIs

SMILES:
CCN(c1cccc(c1)C)C(=O)c1ccccc1Cl
Canonical SMILES:
CCN(C(=O)c1ccccc1Cl)c1cccc(c1)C
InChI:
InChI=1S/C16H16ClNO/c1-3-18(13-8-6-7-12(2)11-13)16(19)14-9-4-5-10-15(14)17/h4-11H,3H2,1-2H3
InChIKey:
YFBNVKAYRHEGFA-UHFFFAOYSA-N

Cite this record

CBID:300889 http://www.chembase.cn/molecule-300889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-ethyl-N-(3-methylphenyl)benzamide
IUPAC Traditional name
2-chloro-N-ethyl-N-(3-methylphenyl)benzamide
Synonyms
2-Chloro-N-ethyl-N-(3-methylphenyl)benzamide
CAS Number
1018134-12-7
MDL Number
MFCD22683085

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4034705  LogD (pH = 7.4) 4.4034705 
Log P 4.4034705  Molar Refractivity 79.302 cm3
Polarizability 30.263336 Å3 Polar Surface Area 20.31 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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