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90665-33-1 molecular structure
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N-(2,5-dichlorophenyl)-4-methylbenzamide

ChemBase ID: 299832
Molecular Formular: C14H11Cl2NO
Molecular Mass: 280.14924
Monoisotopic Mass: 279.02176934
SMILES and InChIs

SMILES:
Cc1ccc(cc1)C(=O)Nc1cc(ccc1Cl)Cl
Canonical SMILES:
Cc1ccc(cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChI:
InChI=1S/C14H11Cl2NO/c1-9-2-4-10(5-3-9)14(18)17-13-8-11(15)6-7-12(13)16/h2-8H,1H3,(H,17,18)
InChIKey:
BBEJXZYKRDZKCX-UHFFFAOYSA-N

Cite this record

CBID:299832 http://www.chembase.cn/molecule-299832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,5-dichlorophenyl)-4-methylbenzamide
IUPAC Traditional name
N-(2,5-dichlorophenyl)-4-methylbenzamide
Synonyms
N-(2,5-Dichlorophenyl)-4-methylbenzamide
CAS Number
90665-33-1
PubChem SID
180685363
PubChem CID
819739

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 819739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.942983  H Acceptors
H Donor LogD (pH = 5.5) 4.786641 
LogD (pH = 7.4) 4.78664  Log P 4.7866416 
Molar Refractivity 76.2423 cm3 Polarizability 28.451338 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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