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5332-66-1 molecular structure
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2-(3-nitrophenoxymethyl)oxirane

ChemBase ID: 248645
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(OCC2OC2)ccc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)OCC1CO1
InChI:
InChI=1S/C9H9NO4/c11-10(12)7-2-1-3-8(4-7)13-5-9-6-14-9/h1-4,9H,5-6H2
InChIKey:
CNJLXLVVZBTEOC-UHFFFAOYSA-N

Cite this record

CBID:248645 http://www.chembase.cn/molecule-248645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-nitrophenoxymethyl)oxirane
IUPAC Traditional name
2-(3-nitrophenoxymethyl)oxirane
Synonyms
2-[(3-nitrophenoxy)methyl]oxirane
CAS Number
5332-66-1
MDL Number
MFCD00225414
PubChem SID
164304555
PubChem CID
219345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12906 external link Add to cart Please log in.
Data Source Data ID
PubChem 219345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5968254  LogD (pH = 7.4) 1.5968254 
Log P 1.5968254  Molar Refractivity 48.5906 cm3
Polarizability 18.433893 Å3 Polar Surface Area 67.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
63 - 65°C expand Show data source
Hydrophobicity(logP)
1.671 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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