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106116-42-1 molecular structure
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1-(bromomethyl)-3-methoxy-5-methylbenzene

ChemBase ID: 804779
Molecular Formular: C9H11BrO
Molecular Mass: 215.08704
Monoisotopic Mass: 213.99932697
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C)OC)CBr
Canonical SMILES:
BrCc1cc(OC)cc(c1)C
InChI:
InChI=1S/C9H11BrO/c1-7-3-8(6-10)5-9(4-7)11-2/h3-5H,6H2,1-2H3
InChIKey:
MKSIZXUATJUOTA-UHFFFAOYSA-N

Cite this record

CBID:804779 http://www.chembase.cn/molecule-804779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-3-methoxy-5-methylbenzene
IUPAC Traditional name
1-(bromomethyl)-3-methoxy-5-methylbenzene
Synonyms
1-(BROMOMETHYL)-3-METHOXY-5-METHYLBENZENE
CAS Number
106116-42-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21947 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21947 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1017332  LogD (pH = 7.4) 3.1017332 
Log P 3.1017332  Molar Refractivity 50.4128 cm3
Polarizability 19.117275 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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