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121086-26-8 molecular structure
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1-(benzyloxy)-2-methoxy-4-methyl-5-nitrobenzene

ChemBase ID: 161804
Molecular Formular: C15H15NO4
Molecular Mass: 273.2839
Monoisotopic Mass: 273.10010797
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)[N+](=O)[O-])C)OC)OCc1ccccc1
Canonical SMILES:
COc1cc(C)c(cc1OCc1ccccc1)[N+](=O)[O-]
InChI:
InChI=1S/C15H15NO4/c1-11-8-14(19-2)15(9-13(11)16(17)18)20-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKey:
LBLJFBODCWOVTJ-UHFFFAOYSA-N

Cite this record

CBID:161804 http://www.chembase.cn/molecule-161804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzyloxy)-2-methoxy-4-methyl-5-nitrobenzene
IUPAC Traditional name
1-(benzyloxy)-2-methoxy-4-methyl-5-nitrobenzene
Synonyms
1-Methoxy-5-methyl-4-nitro-2-(phenylmethoxy)benzene
4-Benzyloxy-5-methoxy-2-nitrotoluene
CAS Number
121086-26-8
PubChem SID
162255939
PubChem CID
3660160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286500 external link Add to cart
PubChem 3660160 external link
Data Source Data ID Price
TRC
B286500 external link Add to cart Please log in.
Data Source Data ID
PubChem 3660160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.835782  LogD (pH = 7.4) 3.835782 
Log P 3.835782  Molar Refractivity 75.9629 cm3
Polarizability 28.585644 Å3 Polar Surface Area 64.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Apperance
Yellow Needles expand Show data source
Melting Point
122-124°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B286500 external link
A substituted nitrotoluene.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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