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MFCD09801081 molecular structure
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4-(2-bromoprop-2-en-1-yl)-1-methoxy-2-methylbenzene

ChemBase ID: 73846
Molecular Formular: C11H13BrO
Molecular Mass: 241.12432
Monoisotopic Mass: 240.01497704
SMILES and InChIs

SMILES:
O(c1c(cc(cc1)CC(=C)Br)C)C
Canonical SMILES:
COc1ccc(cc1C)CC(=C)Br
InChI:
InChI=1S/C11H13BrO/c1-8-6-10(7-9(2)12)4-5-11(8)13-3/h4-6H,2,7H2,1,3H3
InChIKey:
UIIOPBQLGFLCGK-UHFFFAOYSA-N

Cite this record

CBID:73846 http://www.chembase.cn/molecule-73846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-bromoprop-2-en-1-yl)-1-methoxy-2-methylbenzene
IUPAC Traditional name
4-(2-bromoprop-2-en-1-yl)-1-methoxy-2-methylbenzene
Synonyms
2-Bromo-3-(4-methoxy-3-methylphenyl)prop-1-ene
4-(2-Bromoallyl)-2-methylanisole
MDL Number
MFCD09801081
PubChem SID
162038765
PubChem CID
24721760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01951 external link Add to cart Please log in.
Data Source Data ID
PubChem 24721760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6731303  LogD (pH = 7.4) 3.6731303 
Log P 3.6731303  Molar Refractivity 59.5379 cm3
Polarizability 22.528646 Å3 Polar Surface Area 9.23 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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