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51582-41-3 molecular structure
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2-[4-(benzyloxy)-3-nitrophenyl]oxirane

ChemBase ID: 161839
Molecular Formular: C15H13NO4
Molecular Mass: 271.26802
Monoisotopic Mass: 271.0844579
SMILES and InChIs

SMILES:
c1cccc(c1)COc1ccc(cc1[N+](=O)[O-])C1OC1
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1OCc1ccccc1)C1CO1
InChI:
InChI=1S/C15H13NO4/c17-16(18)13-8-12(15-10-20-15)6-7-14(13)19-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2
InChIKey:
MOGUBMMGIJLRHQ-UHFFFAOYSA-N

Cite this record

CBID:161839 http://www.chembase.cn/molecule-161839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(benzyloxy)-3-nitrophenyl]oxirane
IUPAC Traditional name
2-[4-(benzyloxy)-3-nitrophenyl]oxirane
Synonyms
2-(4-Benzyloxy-3-nitrophenyl)oxirane
2-[3-Nitro-4-(phenylmethoxy)phenyl]oxirane
4-Benzyloxy-1-(epoxyethyl)-3-nitrobenzene
rac-4-Benzyloxy-3-nitrostyrene Oxide
CAS Number
51582-41-3
PubChem SID
162255974
PubChem CID
10956611

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B287200 external link Add to cart
PubChem 10956611 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 10956611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2440507  LogD (pH = 7.4) 3.2440507 
Log P 3.2440507  Molar Refractivity 73.7268 cm3
Polarizability 27.948366 Å3 Polar Surface Area 67.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
71-73°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Karellas, P., et al.: J. Med. Chem., 51, 6128 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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