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129254-75-7 molecular structure
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1-(3-bromopropyl)-2-fluorobenzene

ChemBase ID: 289570
Molecular Formular: C9H10BrF
Molecular Mass: 217.0781032
Monoisotopic Mass: 215.99499054
SMILES and InChIs

SMILES:
Fc1ccccc1CCCBr
Canonical SMILES:
BrCCCc1ccccc1F
InChI:
InChI=1S/C9H10BrF/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,3,5,7H2
InChIKey:
VFAHCURDJBNWCN-UHFFFAOYSA-N

Cite this record

CBID:289570 http://www.chembase.cn/molecule-289570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromopropyl)-2-fluorobenzene
IUPAC Traditional name
1-(3-bromopropyl)-2-fluorobenzene
Synonyms
1-(3-Bromopropyl)-2-fluorobenzene
CAS Number
129254-75-7
MDL Number
MFCD09744341
PubChem SID
180675101
PubChem CID
14883782

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD224013 Please log in.
Data Source Data ID
PubChem 14883782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6219149  LogD (pH = 7.4) 3.6219149 
Log P 3.6219149  Molar Refractivity 48.4808 cm3
Polarizability 18.181032 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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