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MFCD00671881 molecular structure
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1-bromo-3-(3-bromobut-3-en-1-yl)benzene

ChemBase ID: 73748
Molecular Formular: C10H10Br2
Molecular Mass: 289.9944
Monoisotopic Mass: 287.91492432
SMILES and InChIs

SMILES:
BrC(=C)CCc1cccc(c1)Br
Canonical SMILES:
BrC(=C)CCc1cccc(c1)Br
InChI:
InChI=1S/C10H10Br2/c1-8(11)5-6-9-3-2-4-10(12)7-9/h2-4,7H,1,5-6H2
InChIKey:
LCASVCVXQDBMGE-UHFFFAOYSA-N

Cite this record

CBID:73748 http://www.chembase.cn/molecule-73748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-(3-bromobut-3-en-1-yl)benzene
IUPAC Traditional name
1-bromo-3-(3-bromobut-3-en-1-yl)benzene
Synonyms
2-Bromo-4-(3-bromophenyl)but-1-ene
3-(3-Bromobut-3-en-1-yl)bromobenzene
MDL Number
MFCD00671881
PubChem SID
162038667
PubChem CID
24721714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 24721714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5307016  LogD (pH = 7.4) 4.5307016 
Log P 4.5307016  Molar Refractivity 60.2573 cm3
Polarizability 22.93065 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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