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123942-11-0 molecular structure
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1-(4-bromo-2,5-difluorophenyl)ethan-1-one

ChemBase ID: 300347
Molecular Formular: C8H5BrF2O
Molecular Mass: 235.0255064
Monoisotopic Mass: 233.94918322
SMILES and InChIs

SMILES:
CC(=O)c1cc(c(cc1F)Br)F
Canonical SMILES:
Fc1cc(C(=O)C)c(cc1Br)F
InChI:
InChI=1S/C8H5BrF2O/c1-4(12)5-2-8(11)6(9)3-7(5)10/h2-3H,1H3
InChIKey:
JPTNTBSBJPCXGI-UHFFFAOYSA-N

Cite this record

CBID:300347 http://www.chembase.cn/molecule-300347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromo-2,5-difluorophenyl)ethan-1-one
IUPAC Traditional name
1-(4-bromo-2,5-difluorophenyl)ethanone
Synonyms
4'-Bromo-2',5'-difluoroacetophenone
CAS Number
123942-11-0
MDL Number
MFCD15526896

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.994929  H Acceptors
H Donor LogD (pH = 5.5) 2.5850499 
LogD (pH = 7.4) 2.5850499  Log P 2.5850499 
Molar Refractivity 44.5164 cm3 Polarizability 16.617445 Å3
Polar Surface Area 17.07 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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