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39494-09-2 molecular structure
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3-chloro-N-(3-chloro-2-methylphenyl)propanamide

ChemBase ID: 60532
Molecular Formular: C10H11Cl2NO
Molecular Mass: 232.10644
Monoisotopic Mass: 231.02176934
SMILES and InChIs

SMILES:
c1(c(NC(=O)CCCl)cccc1Cl)C
Canonical SMILES:
ClCCC(=O)Nc1cccc(c1C)Cl
InChI:
InChI=1S/C10H11Cl2NO/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11/h2-4H,5-6H2,1H3,(H,13,14)
InChIKey:
QWRHSZJKNGKNEJ-UHFFFAOYSA-N

Cite this record

CBID:60532 http://www.chembase.cn/molecule-60532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-(3-chloro-2-methylphenyl)propanamide
IUPAC Traditional name
3-chloro-N-(3-chloro-2-methylphenyl)propanamide
Synonyms
3-Chloro-N-(3-chloro-2-methylphenyl)propanamide
CAS Number
39494-09-2
MDL Number
MFCD02286133
PubChem SID
162026273
PubChem CID
235646

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 235646 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.991767  H Acceptors
H Donor LogD (pH = 5.5) 3.102779 
LogD (pH = 7.4) 3.1027787  Log P 3.102779 
Molar Refractivity 60.2196 cm3 Polarizability 22.54307 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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