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200807-46-1 molecular structure
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4-chloro-N-(2,6-dichlorophenyl)benzamide

ChemBase ID: 300361
Molecular Formular: C13H8Cl3NO
Molecular Mass: 300.56772
Monoisotopic Mass: 298.96714692
SMILES and InChIs

SMILES:
c1cc(c(c(c1)Cl)NC(=O)c1ccc(cc1)Cl)Cl
Canonical SMILES:
O=C(c1ccc(cc1)Cl)Nc1c(Cl)cccc1Cl
InChI:
InChI=1S/C13H8Cl3NO/c14-9-6-4-8(5-7-9)13(18)17-12-10(15)2-1-3-11(12)16/h1-7H,(H,17,18)
InChIKey:
MGCCUXCCTBKJAN-UHFFFAOYSA-N

Cite this record

CBID:300361 http://www.chembase.cn/molecule-300361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-(2,6-dichlorophenyl)benzamide
IUPAC Traditional name
4-chloro-N-(2,6-dichlorophenyl)benzamide
Synonyms
4-Chloro-N-(2,6-dichlorophenyl)benzamide
CAS Number
200807-46-1
MDL Number
MFCD00028788

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.81628  H Acceptors
H Donor LogD (pH = 5.5) 4.8772645 
LogD (pH = 7.4) 4.877249  Log P 4.8772645 
Molar Refractivity 76.0059 cm3 Polarizability 28.622293 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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