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26819-08-9 molecular structure
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N-ethyl-4-methylbenzamide

ChemBase ID: 299848
Molecular Formular: C10H13NO
Molecular Mass: 163.21632
Monoisotopic Mass: 163.09971404
SMILES and InChIs

SMILES:
CCNC(=O)c1ccc(cc1)C
Canonical SMILES:
CCNC(=O)c1ccc(cc1)C
InChI:
InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)
InChIKey:
QLPRAXXGCFGXLJ-UHFFFAOYSA-N

Cite this record

CBID:299848 http://www.chembase.cn/molecule-299848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-ethyl-4-methylbenzamide
IUPAC Traditional name
benzamide, N-ethyl-4-methyl-
Synonyms
N-Ethyl-4-methylbenzamide
CAS Number
26819-08-9
MDL Number
MFCD01211867
PubChem SID
180685379
PubChem CID
117869

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 117869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.2477865  H Acceptors
H Donor LogD (pH = 5.5) 1.9177912 
LogD (pH = 7.4) 1.9177915  Log P 1.9177915 
Molar Refractivity 49.8229 cm3 Polarizability 18.60644 Å3
Polar Surface Area 29.1 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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