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60732-17-4 molecular structure
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2-(bromomethyl)-1,4-dimethoxybenzene

ChemBase ID: 250006
Molecular Formular: C9H11BrO2
Molecular Mass: 231.08644
Monoisotopic Mass: 229.99424159
SMILES and InChIs

SMILES:
c1(c(ccc(c1)OC)OC)CBr
Canonical SMILES:
COc1ccc(c(c1)CBr)OC
InChI:
InChI=1S/C9H11BrO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6H2,1-2H3
InChIKey:
CZDKYDOSKNCXSM-UHFFFAOYSA-N

Cite this record

CBID:250006 http://www.chembase.cn/molecule-250006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromomethyl)-1,4-dimethoxybenzene
IUPAC Traditional name
2-(bromomethyl)-1,4-dimethoxybenzene
Synonyms
2-(bromomethyl)-1,4-dimethoxybenzene
CAS Number
60732-17-4
MDL Number
MFCD07329915
PubChem SID
164305916
PubChem CID
592021

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14150 external link Add to cart Please log in.
Data Source Data ID
PubChem 592021 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4306407  LogD (pH = 7.4) 2.4306407 
Log P 2.4306407  Molar Refractivity 51.8348 cm3
Polarizability 19.932009 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
77 - 79°C expand Show data source
Hydrophobicity(logP)
2.932 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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