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4775-68-2 molecular structure
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1-(benzyloxy)-2-methoxy-4-nitro-5-[(E)-2-nitroethenyl]benzene

ChemBase ID: 172904
Molecular Formular: C16H14N2O6
Molecular Mass: 330.29216
Monoisotopic Mass: 330.08518618
SMILES and InChIs

SMILES:
c1c(c(cc(c1/C=C/[N+](=O)[O-])[N+](=O)[O-])OC)OCc1ccccc1
Canonical SMILES:
COc1cc([N+](=O)[O-])c(cc1OCc1ccccc1)/C=C/[N+](=O)[O-]
InChI:
InChI=1S/C16H14N2O6/c1-23-15-10-14(18(21)22)13(7-8-17(19)20)9-16(15)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7+
InChIKey:
XRFYSIFSBQNIGY-BQYQJAHWSA-N

Cite this record

CBID:172904 http://www.chembase.cn/molecule-172904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzyloxy)-2-methoxy-4-nitro-5-[(E)-2-nitroethenyl]benzene
IUPAC Traditional name
1-(benzyloxy)-2-methoxy-4-nitro-5-[(E)-2-nitroethenyl]benzene
Synonyms
5-(Benzyloxy)-4-methoxy-β,2-dinitro-styrene
1-Methoxy-5-nitro-4-(2-nitroethenyl)-2-(phenylmethoxy)benzene
4-Methoxy-5-benzyloxy-2,β-dinitrostyrene
CAS Number
4775-68-2
PubChem SID
164228814
PubChem CID
13157090

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M261230 external link Add to cart
PubChem 13157090 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 13157090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4764628  LogD (pH = 7.4) 3.4764628 
Log P 3.4764628  Molar Refractivity 86.912 cm3
Polarizability 32.300488 Å3 Polar Surface Area 110.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
206-208°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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