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902091-22-9 molecular structure
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N-(4-bromo-2-chlorophenyl)benzamide

ChemBase ID: 300358
Molecular Formular: C13H9BrClNO
Molecular Mass: 310.57366
Monoisotopic Mass: 308.95560359
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)Nc1ccc(cc1Cl)Br
Canonical SMILES:
Brc1ccc(c(c1)Cl)NC(=O)c1ccccc1
InChI:
InChI=1S/C13H9BrClNO/c14-10-6-7-12(11(15)8-10)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)
InChIKey:
QEUOKWWQRGOWNE-UHFFFAOYSA-N

Cite this record

CBID:300358 http://www.chembase.cn/molecule-300358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-bromo-2-chlorophenyl)benzamide
IUPAC Traditional name
N-(4-bromo-2-chlorophenyl)benzamide
Synonyms
N-(4-Bromo-2-chlorophenyl)benzamide
CAS Number
902091-22-9
MDL Number
MFCD04805165

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.128612  H Acceptors
H Donor LogD (pH = 5.5) 4.4379277 
LogD (pH = 7.4) 4.4379272  Log P 4.4379277 
Molar Refractivity 74.0191 cm3 Polarizability 27.606855 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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