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Molecule
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
Identifiers
CAS Registry Number
5255-75-4
SMILES
O=[N+]([O-])c1ccc(OCC2CO2)cc1
InChI Key
FPIGOBKNDYAZTP-UHFFFAOYSA-N
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
Names and Synonyms
- 2-[(4-Nitrophenoxy)Methyl]Oxirane Synonym
- Oxirane, 2-[(4-nitrophenoxy)methyl]- Synonym
- Propane, 1,2-epoxy-3-(p-nitrophenoxy)- Synonym
- Oxirane, [(4-nitrophenoxy)methyl]- Synonym
- 2-[(4-Nitrophenoxy)methyl]oxirane Synonym
- p-Nitrophenyl glycidyl ether Synonym
- Glycidyl 4-nitrophenyl ether Synonym
- 1-(p-Nitrophenoxy)-2,3-epoxypropane Synonym
- 2,3-Epoxy-1-(p-nitrophenoxy)propane Synonym
- Glycidyl p-nitrophenyl ether Synonym
- 1-(4-Nitrophenoxy)-2,3-propylene oxide Synonym
- 4-Nitrophenyl glycidyl ether Synonym
- 1,2-Epoxy-3-(4′-nitrophenoxy)propane Synonym
- 1,2-Epoxy-3-(p-nitrophenoxy)propane Synonym
- 1-(Glycidyloxy)-4-nitrobenzene Synonym
- [(4-Nitrophenoxy)methyl]oxirane Synonym
- 1-(4-Nitrophenoxy)-2,3-epoxypropane Synonym
- 4-(2,3-Epoxypropoxy)nitrobenzene Synonym
- NSC 1733 Synonym
- 1,2-Epoxy-3-(4-nitrophenoxy)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.174 g/mol | RDKit | |
| 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 |
| 1.3724 | RDKit | |
| Molar Refractivity | 48.33140000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 195.053157768 g/mol | RDKit |
| Boiling Point | 148-150 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 195.17 g/mol. Edit any field — others recompute live.
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