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7461-38-3 molecular structure
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4-chloro-N,N-diethylbenzamide

ChemBase ID: 300556
Molecular Formular: C11H14ClNO
Molecular Mass: 211.68796
Monoisotopic Mass: 211.07639175
SMILES and InChIs

SMILES:
CCN(CC)C(=O)c1ccc(cc1)Cl
Canonical SMILES:
CCN(C(=O)c1ccc(cc1)Cl)CC
InChI:
InChI=1S/C11H14ClNO/c1-3-13(4-2)11(14)9-5-7-10(12)8-6-9/h5-8H,3-4H2,1-2H3
InChIKey:
VQIFBGNOSBKNJI-UHFFFAOYSA-N

Cite this record

CBID:300556 http://www.chembase.cn/molecule-300556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N,N-diethylbenzamide
IUPAC Traditional name
4-chloro-N,N-diethylbenzamide
Synonyms
4-Chloro-N,N-diethylbenzamide
CAS Number
7461-38-3
MDL Number
MFCD00584080

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) 2.5888987  LogD (pH = 7.4) 2.588899 
Log P 2.588899  Molar Refractivity 59.2318 cm3
Polarizability 22.395338 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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