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40641-65-4 molecular structure
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1-(4-bromophenyl)-3-fluorobenzene

ChemBase ID: 94819
Molecular Formular: C12H8BrF
Molecular Mass: 251.0943232
Monoisotopic Mass: 249.97934048
SMILES and InChIs

SMILES:
Fc1cccc(c1)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)c1cccc(c1)F
InChI:
InChI=1S/C12H8BrF/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-8H
InChIKey:
ZYFQOLAWGXSJST-UHFFFAOYSA-N

Cite this record

CBID:94819 http://www.chembase.cn/molecule-94819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)-3-fluorobenzene
IUPAC Traditional name
1-(4-bromophenyl)-3-fluorobenzene
Synonyms
4-Bromo-3'-fluorobiphenyl 97%
4'-Bromo-3-fluoro-1,1'-biphenyl
CAS Number
40641-65-4
MDL Number
MFCD06201408
PubChem SID
162081473
PubChem CID
2756978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5319257  LogD (pH = 7.4) 4.5319257 
Log P 4.5319257  Molar Refractivity 59.0334 cm3
Polarizability 23.604368 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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