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116681-98-2 molecular structure
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3-chloro-N-(4-chloro-2-methylphenyl)benzamide

ChemBase ID: 300096
Molecular Formular: C14H11Cl2NO
Molecular Mass: 280.14924
Monoisotopic Mass: 279.02176934
SMILES and InChIs

SMILES:
Cc1cc(ccc1NC(=O)c1cccc(c1)Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)C)NC(=O)c1cccc(c1)Cl
InChI:
InChI=1S/C14H11Cl2NO/c1-9-7-12(16)5-6-13(9)17-14(18)10-3-2-4-11(15)8-10/h2-8H,1H3,(H,17,18)
InChIKey:
CBPMFUVJKIDTNR-UHFFFAOYSA-N

Cite this record

CBID:300096 http://www.chembase.cn/molecule-300096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-(4-chloro-2-methylphenyl)benzamide
IUPAC Traditional name
3-chloro-N-(4-chloro-2-methylphenyl)benzamide
Synonyms
3-Chloro-N-(4-Chloro-2-methylphenyl)benzamide
CAS Number
116681-98-2
MDL Number
MFCD01608910

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.41893  H Acceptors
H Donor LogD (pH = 5.5) 4.786641 
LogD (pH = 7.4) 4.786641  Log P 4.7866416 
Molar Refractivity 76.2423 cm3 Polarizability 28.43657 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
TSCA Listed
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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