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39106-10-0 molecular structure
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2-chloro-N-(2,4-dimethylphenyl)acetamide

ChemBase ID: 26912
Molecular Formular: C10H12ClNO
Molecular Mass: 197.66138
Monoisotopic Mass: 197.06074169
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)C)C)C(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1ccc(cc1C)C
InChI:
InChI=1S/C10H12ClNO/c1-7-3-4-9(8(2)5-7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
InChIKey:
MZTGUDQVUJJYCK-UHFFFAOYSA-N

Cite this record

CBID:26912 http://www.chembase.cn/molecule-26912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(2,4-dimethylphenyl)acetamide
IUPAC Traditional name
2-chloro-N-(2,4-dimethylphenyl)acetamide
Synonyms
2-Chloro-N-(2,4-dimethylphenyl)acetamide
CAS Number
39106-10-0
MDL Number
MFCD00464946
PubChem SID
160990219
PubChem CID
170158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 170158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.928718  H Acceptors
H Donor LogD (pH = 5.5) 2.7751427 
LogD (pH = 7.4) 2.7751427  Log P 2.7751427 
Molar Refractivity 55.7566 cm3 Polarizability 20.561852 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154 - 156°C expand Show data source
Hydrophobicity(logP)
2.122 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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