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708219-55-0 molecular structure
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4-bromo-N-(2,6-difluorophenyl)benzamide

ChemBase ID: 300047
Molecular Formular: C13H8BrF2NO
Molecular Mass: 312.1095264
Monoisotopic Mass: 310.97573232
SMILES and InChIs

SMILES:
c1cc(c(c(c1)F)NC(=O)c1ccc(cc1)Br)F
Canonical SMILES:
O=C(c1ccc(cc1)Br)Nc1c(F)cccc1F
InChI:
InChI=1S/C13H8BrF2NO/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:
IUXRUCXDFASZFP-UHFFFAOYSA-N

Cite this record

CBID:300047 http://www.chembase.cn/molecule-300047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N-(2,6-difluorophenyl)benzamide
IUPAC Traditional name
4-bromo-N-(2,6-difluorophenyl)benzamide
Synonyms
4-Bromo-N-(2,6-difluorophenyl)benzamide
CAS Number
708219-55-0
MDL Number
MFCD04404081

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.656735  H Acceptors
H Donor LogD (pH = 5.5) 4.119284 
LogD (pH = 7.4) 4.1190586  Log P 4.119287 
Molar Refractivity 69.6471 cm3 Polarizability 25.257195 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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