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167858-56-2 molecular structure
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1-bromo-2-fluoro-4-propylbenzene

ChemBase ID: 289999
Molecular Formular: C9H10BrF
Molecular Mass: 217.0781032
Monoisotopic Mass: 215.99499054
SMILES and InChIs

SMILES:
CCCc1ccc(Br)c(F)c1
Canonical SMILES:
CCCc1ccc(c(c1)F)Br
InChI:
InChI=1S/C9H10BrF/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6H,2-3H2,1H3
InChIKey:
NYAHPJZGIZIGEL-UHFFFAOYSA-N

Cite this record

CBID:289999 http://www.chembase.cn/molecule-289999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-fluoro-4-propylbenzene
IUPAC Traditional name
1-bromo-2-fluoro-4-propylbenzene
Synonyms
1-Bromo-2-fluoro-4-propylbenzene
CAS Number
167858-56-2
PubChem SID
180675530
PubChem CID
4286314

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227228 Please log in.
Data Source Data ID
PubChem 4286314 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.287259  LogD (pH = 7.4) 4.287259 
Log P 4.287259  Molar Refractivity 48.1404 cm3
Polarizability 18.276505 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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