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1057678-67-7 molecular structure
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4-bromo-1-(3-bromopropyl)-2-fluorobenzene

ChemBase ID: 291184
Molecular Formular: C9H9Br2F
Molecular Mass: 295.9741632
Monoisotopic Mass: 293.90550251
SMILES and InChIs

SMILES:
Fc1cc(Br)ccc1CCCBr
Canonical SMILES:
BrCCCc1ccc(cc1F)Br
InChI:
InChI=1S/C9H9Br2F/c10-5-1-2-7-3-4-8(11)6-9(7)12/h3-4,6H,1-2,5H2
InChIKey:
VXTDJSZETOWXRX-UHFFFAOYSA-N

Cite this record

CBID:291184 http://www.chembase.cn/molecule-291184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-(3-bromopropyl)-2-fluorobenzene
IUPAC Traditional name
4-bromo-1-(3-bromopropyl)-2-fluorobenzene
Synonyms
4-Bromo-1-(3-bromopropyl)-2-fluorobenzene
CAS Number
1057678-67-7
MDL Number
MFCD09744371
PubChem SID
180676715
PubChem CID
53434625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230870 Please log in.
Data Source Data ID
PubChem 53434625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3906674  LogD (pH = 7.4) 4.3906674 
Log P 4.3906674  Molar Refractivity 56.1036 cm3
Polarizability 21.26385 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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