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MFCD00671936 molecular structure
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1-(3-bromobut-3-en-1-yl)-2-methylbenzene

ChemBase ID: 73801
Molecular Formular: C11H13Br
Molecular Mass: 225.12492
Monoisotopic Mass: 224.02006242
SMILES and InChIs

SMILES:
BrC(=C)CCc1ccccc1C
Canonical SMILES:
BrC(=C)CCc1ccccc1C
InChI:
InChI=1S/C11H13Br/c1-9-5-3-4-6-11(9)8-7-10(2)12/h3-6H,2,7-8H2,1H3
InChIKey:
WRYLQRYSPKQJFI-UHFFFAOYSA-N

Cite this record

CBID:73801 http://www.chembase.cn/molecule-73801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromobut-3-en-1-yl)-2-methylbenzene
IUPAC Traditional name
1-(3-bromobut-3-en-1-yl)-2-methylbenzene
Synonyms
2-Bromo-4-(2-methylphenyl)but-1-ene
2-(3-Bromobut-3-en-1-yl)toluene
MDL Number
MFCD00671936
PubChem SID
162038720
PubChem CID
24721733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01908 external link Add to cart Please log in.
Data Source Data ID
PubChem 24721733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.27537  LogD (pH = 7.4) 4.27537 
Log P 4.27537  Molar Refractivity 57.6757 cm3
Polarizability 21.737791 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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