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MFCD00671878 molecular structure
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1-bromo-3-(2-methylprop-2-en-1-yl)benzene

ChemBase ID: 73749
Molecular Formular: C10H11Br
Molecular Mass: 211.09834
Monoisotopic Mass: 210.00441235
SMILES and InChIs

SMILES:
Brc1cccc(c1)CC(=C)C
Canonical SMILES:
CC(=C)Cc1cccc(c1)Br
InChI:
InChI=1S/C10H11Br/c1-8(2)6-9-4-3-5-10(11)7-9/h3-5,7H,1,6H2,2H3
InChIKey:
XRRIYOZJCOYHBU-UHFFFAOYSA-N

Cite this record

CBID:73749 http://www.chembase.cn/molecule-73749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-(2-methylprop-2-en-1-yl)benzene
IUPAC Traditional name
1-bromo-3-(2-methylprop-2-en-1-yl)benzene
Synonyms
3-(3-Bromophenyl)-2-methylprop-1-ene
3-(2-Methylprop-2-en-1-yl)bromobenzene
MDL Number
MFCD00671878
PubChem SID
162038668
PubChem CID
24721715

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 24721715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0839305  LogD (pH = 7.4) 4.0839305 
Log P 4.0839305  Molar Refractivity 52.2501 cm3
Polarizability 20.130789 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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