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36292-95-2 molecular structure
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2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]acetamide

ChemBase ID: 57295
Molecular Formular: C12H16ClNO
Molecular Mass: 225.71454
Monoisotopic Mass: 225.09204182
SMILES and InChIs

SMILES:
c1(C(NC(=O)CCl)C)c(ccc(c1)C)C
Canonical SMILES:
CC(c1cc(C)ccc1C)NC(=O)CCl
InChI:
InChI=1S/C12H16ClNO/c1-8-4-5-9(2)11(6-8)10(3)14-12(15)7-13/h4-6,10H,7H2,1-3H3,(H,14,15)
InChIKey:
WFWAHWDSGXVMOJ-UHFFFAOYSA-N

Cite this record

CBID:57295 http://www.chembase.cn/molecule-57295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
IUPAC Traditional name
2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
Synonyms
2-Chloro-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CAS Number
36292-95-2
MDL Number
MFCD07163590
PubChem SID
162062058
PubChem CID
17327220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17327220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.3944025  H Acceptors
H Donor LogD (pH = 5.5) 2.8986225 
LogD (pH = 7.4) 2.8986185  Log P 2.8986225 
Molar Refractivity 63.2296 cm3 Polarizability 24.246021 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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