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109099-55-0 molecular structure
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2-chloro-N-(2,4-dimethylphenyl)propanamide

ChemBase ID: 26998
Molecular Formular: C11H14ClNO
Molecular Mass: 211.68796
Monoisotopic Mass: 211.07639175
SMILES and InChIs

SMILES:
C(=O)(Nc1c(cc(cc1)C)C)C(Cl)C
Canonical SMILES:
O=C(C(Cl)C)Nc1ccc(cc1C)C
InChI:
InChI=1S/C11H14ClNO/c1-7-4-5-10(8(2)6-7)13-11(14)9(3)12/h4-6,9H,1-3H3,(H,13,14)
InChIKey:
NEZPQCNCNYYQMD-UHFFFAOYSA-N

Cite this record

CBID:26998 http://www.chembase.cn/molecule-26998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(2,4-dimethylphenyl)propanamide
IUPAC Traditional name
2-chloro-N-(2,4-dimethylphenyl)propanamide
Synonyms
2-Chloro-N-(2,4-dimethylphenyl)propanamide
CAS Number
109099-55-0
MDL Number
MFCD09403766
PubChem SID
160990305
PubChem CID
25218954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25218954 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.785769  H Acceptors
H Donor LogD (pH = 5.5) 3.343907 
LogD (pH = 7.4) 3.3439069  Log P 3.343907 
Molar Refractivity 60.2505 cm3 Polarizability 22.400276 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)
Hydrophobicity(logP)
2.651 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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