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1039903-51-9 molecular structure
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N-(2-bromo-4-fluorophenyl)-2-fluorobenzamide

ChemBase ID: 300935
Molecular Formular: C13H8BrF2NO
Molecular Mass: 312.1095264
Monoisotopic Mass: 310.97573232
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)Nc1ccc(cc1Br)F)F
Canonical SMILES:
Fc1ccc(c(c1)Br)NC(=O)c1ccccc1F
InChI:
InChI=1S/C13H8BrF2NO/c14-10-7-8(15)5-6-12(10)17-13(18)9-3-1-2-4-11(9)16/h1-7H,(H,17,18)
InChIKey:
WEFJVPBXFSWEOK-UHFFFAOYSA-N

Cite this record

CBID:300935 http://www.chembase.cn/molecule-300935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-bromo-4-fluorophenyl)-2-fluorobenzamide
IUPAC Traditional name
N-(2-bromo-4-fluorophenyl)-2-fluorobenzamide
Synonyms
N-(2-Bromo-4-fluorophenyl)-2-fluorobenzamide
CAS Number
1039903-51-9
MDL Number
MFCD11189088

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.645683  H Acceptors
H Donor LogD (pH = 5.5) 4.119287 
LogD (pH = 7.4) 4.1192636  Log P 4.119287 
Molar Refractivity 69.6471 cm3 Polarizability 25.262259 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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