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2-[(4-Nitrophenoxy)Methyl]Oxirane
CAS: 5255-75-4 | C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5255-75-4
Molecular Formula:
C9H9NO4
Molecular Mass:
195.17 g/mol
Names and Synonyms:
2-[(4-Nitrophenoxy)Methyl]Oxirane
Oxirane, 2-[(4-nitrophenoxy)methyl]-
Propane, 1,2-epoxy-3-(p-nitrophenoxy)-
Oxirane, [(4-nitrophenoxy)methyl]-
2-[(4-Nitrophenoxy)methyl]oxirane
p-Nitrophenyl glycidyl ether
Glycidyl 4-nitrophenyl ether
1-(p-Nitrophenoxy)-2,3-epoxypropane
2,3-Epoxy-1-(p-nitrophenoxy)propane
Glycidyl p-nitrophenyl ether
1-(4-Nitrophenoxy)-2,3-propylene oxide
4-Nitrophenyl glycidyl ether
1,2-Epoxy-3-(4′-nitrophenoxy)propane
1,2-Epoxy-3-(p-nitrophenoxy)propane
1-(Glycidyloxy)-4-nitrobenzene
[(4-Nitrophenoxy)methyl]oxirane
1-(4-Nitrophenoxy)-2,3-epoxypropane
4-(2,3-Epoxypropoxy)nitrobenzene
NSC 1733
1,2-Epoxy-3-(4-nitrophenoxy)propane
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(OCC2CO2)cc1
InChI:
InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2
Key Properties
Boiling Point
148-150 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
69 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.053157768 g/mol | RDKit | |
| Boiling Point | 148-150 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OCC2OC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FPIGOBKNDYAZTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C | CAS Common Chemistry |
| Name | 2-[(4-Nitrophenoxy)methyl]oxirane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.9 Ų | RDKit |
| LogP | 1.3723999999999998 | RDKit |
| Molar Refractivity | 48.33140000000002 | RDKit |
