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306935-88-6 molecular structure
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2-bromo-1-fluoro-4-phenylbenzene

ChemBase ID: 99180
Molecular Formular: C12H8BrF
Molecular Mass: 251.0943232
Monoisotopic Mass: 249.97934048
SMILES and InChIs

SMILES:
Fc1ccc(cc1Br)c1ccccc1
Canonical SMILES:
Fc1ccc(cc1Br)c1ccccc1
InChI:
InChI=1S/C12H8BrF/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8H
InChIKey:
COWXPZSVUXHAFS-UHFFFAOYSA-N

Cite this record

CBID:99180 http://www.chembase.cn/molecule-99180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-fluoro-4-phenylbenzene
IUPAC Traditional name
2-bromo-1-fluoro-4-phenylbenzene
Synonyms
3-Bromo-4-fluorobiphenyl 97%
3-Bromo-4-fluorobiphenyl
3-bromo-4-fluoro-1,1'-biphenyl
3-溴-4-氟联苯
CAS Number
306935-88-6
MDL Number
MFCD01571091
PubChem SID
162085471
PubChem CID
2773367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773367 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 23.60988 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
UN Number
UN3151 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
II expand Show data source
Risk Statements
52/53 expand Show data source
Safety Statements
61 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H402-H412 expand Show data source
GHS Precautionary statements
P273-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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