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Molecule
1-(2-Nitrophenoxy)Octane
CAS: 37682-29-4 · C14H21NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37682-29-4
- Molecular Formula
- C14H21NO3
- Molecular Mass
- 251.33 g/mol
Identifiers
CAS Registry Number
37682-29-4
SMILES
CCCCCCCCOc1ccccc1[N+](=O)[O-]
InChI Key
CXVOIIMJZFREMM-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(2-Nitrophenoxy)Octane Synonym
- Benzene, 1-nitro-2-(octyloxy)- Synonym
- 1-Nitro-2-(octyloxy)benzene Synonym
- 2-Nitrophenyl octyl ether Synonym
- o-Nitrophenyl octyl ether Synonym
- o-Nitrophenyl n-octyl ether Synonym
- o-NPOE Synonym
- 2-Nitrophenyl n-octyl ether Synonym
- 1-Nitro-2-octoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.33 g/mol | CAS Common Chemistry |
| 251.32600000000002 g/mol | RDKit | |
| 251.326 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 |
| 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 |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 4.334100000000004 | RDKit |
| 4.3341 | RDKit | |
| Molar Refractivity | 71.96740000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 251.152143532 g/mol | RDKit |
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
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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.
External Resources
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MW = 251.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H21NO3.
