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20172-36-5 molecular structure
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2-chloro-N-(4-ethylphenyl)acetamide

ChemBase ID: 26918
Molecular Formular: C10H12ClNO
Molecular Mass: 197.66138
Monoisotopic Mass: 197.06074169
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(cc1)CC)CCl
Canonical SMILES:
ClCC(=O)Nc1ccc(cc1)CC
InChI:
InChI=1S/C10H12ClNO/c1-2-8-3-5-9(6-4-8)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey:
MNODWERQWKSALS-UHFFFAOYSA-N

Cite this record

CBID:26918 http://www.chembase.cn/molecule-26918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(4-ethylphenyl)acetamide
IUPAC Traditional name
2-chloro-N-(4-ethylphenyl)acetamide
Synonyms
2-Chloro-N-(4-ethylphenyl)acetamide
CAS Number
20172-36-5
MDL Number
MFCD00028177
PubChem SID
160990225
PubChem CID
720962

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 720962 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.758207  H Acceptors
H Donor LogD (pH = 5.5) 2.70629 
LogD (pH = 7.4) 2.7062898  Log P 2.70629 
Molar Refractivity 55.3164 cm3 Polarizability 20.636177 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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