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1-(2-Nitrophenoxy)Octane
CAS: 37682-29-4 | C14H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37682-29-4
Molecular Formula:
C14H21NO3
Molecular Mass:
251.33 g/mol
Names and Synonyms:
1-(2-Nitrophenoxy)Octane
Benzene, 1-nitro-2-(octyloxy)-
1-Nitro-2-(octyloxy)benzene
2-Nitrophenyl octyl ether
o-Nitrophenyl octyl ether
o-Nitrophenyl n-octyl ether
o-NPOE
2-Nitrophenyl n-octyl ether
1-Nitro-2-octoxybenzene
Identifiers:
SMILES:
CCCCCCCCOc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3
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 | 251.33 g/mol | CAS Common Chemistry |
| 251.32600000000002 g/mol | RDKit | |
| 251.152143532 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-(2-Nitrophenoxy)octane | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1OCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CXVOIIMJZFREMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Nitrophenyl octyl ether | CAS Common Chemistry |
| 1-(2-Nitrophenoxy)octane | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| LogP | 4.334100000000004 | RDKit |
| Molar Refractivity | 71.96740000000004 | RDKit |
