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551915-17-4 molecular structure
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N-(4-bromo-2-fluorophenyl)benzamide

ChemBase ID: 300726
Molecular Formular: C13H9BrFNO
Molecular Mass: 294.1190632
Monoisotopic Mass: 292.98515413
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)Nc1ccc(cc1F)Br
Canonical SMILES:
Brc1ccc(c(c1)F)NC(=O)c1ccccc1
InChI:
InChI=1S/C13H9BrFNO/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:
XRFXQWRKLOSMNF-UHFFFAOYSA-N

Cite this record

CBID:300726 http://www.chembase.cn/molecule-300726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-bromo-2-fluorophenyl)benzamide
IUPAC Traditional name
N-(4-bromo-2-fluorophenyl)benzamide
Synonyms
N-(4-Bromo-2-fluorophenyl)benzamide
CAS Number
551915-17-4
MDL Number
MFCD01359593

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.477889  H Acceptors
H Donor LogD (pH = 5.5) 3.9765851 
LogD (pH = 7.4) 3.9765818  Log P 3.9765851 
Molar Refractivity 69.4307 cm3 Polarizability 25.43121 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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