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541546-46-7 molecular structure
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4-chloro-N-(2,4-dibromophenyl)benzamide

ChemBase ID: 300987
Molecular Formular: C13H8Br2ClNO
Molecular Mass: 389.46972
Monoisotopic Mass: 386.86611556
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)Nc1ccc(cc1Br)Br)Cl
Canonical SMILES:
Clc1ccc(cc1)C(=O)Nc1ccc(cc1Br)Br
InChI:
InChI=1S/C13H8Br2ClNO/c14-9-3-6-12(11(15)7-9)17-13(18)8-1-4-10(16)5-2-8/h1-7H,(H,17,18)
InChIKey:
GXQZLBWRBXCUTM-UHFFFAOYSA-N

Cite this record

CBID:300987 http://www.chembase.cn/molecule-300987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-(2,4-dibromophenyl)benzamide
IUPAC Traditional name
4-chloro-N-(2,4-dibromophenyl)benzamide
Synonyms
N-(2,4-Dibromophenyl)-4-chlorobenzamide
CAS Number
541546-46-7
MDL Number
MFCD03039734

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.734898  H Acceptors
H Donor LogD (pH = 5.5) 5.2066803 
LogD (pH = 7.4) 5.206679  Log P 5.206681 
Molar Refractivity 81.6419 cm3 Polarizability 30.589512 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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