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2-[3-Nitro-4-(Phenylmethoxy)Phenyl]Oxirane
CAS: 51582-41-3 | C15H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51582-41-3
Molecular Formula:
C15H13NO4
Molecular Mass:
271.27 g/mol
Names and Synonyms:
2-[3-Nitro-4-(Phenylmethoxy)Phenyl]Oxirane
Oxirane, 2-[3-nitro-4-(phenylmethoxy)phenyl]-
Oxirane, [3-nitro-4-(phenylmethoxy)phenyl]-
2-[3-Nitro-4-(phenylmethoxy)phenyl]oxirane
4-Benzyloxy-1-(epoxyethyl)-3-nitrobenzene
2-[4-(Benzyloxy)-3-nitrophenyl]oxirane
(±)-2-(4-Benzyloxy-3-nitrophenyl)oxirane
Identifiers:
SMILES:
O=[N+]([O-])c1cc(C2CO2)ccc1OCc1ccccc1
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
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 | 271.27 g/mol | CAS Common Chemistry |
| 271.272 g/mol | RDKit | |
| 271.084457896 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1OCC=2C=CC=CC2)C3OC3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=MOGUBMMGIJLRHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[3-Nitro-4-(phenylmethoxy)phenyl]oxirane | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.9 Ų | RDKit |
| LogP | 3.2451000000000016 | RDKit |
| Molar Refractivity | 72.56340000000004 | RDKit |
