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2-(4-Nitrophenoxy)Ethanol
CAS: 16365-27-8 | C8H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16365-27-8
Molecular Formula:
C8H9NO4
Molecular Mass:
183.16 g/mol
Names and Synonyms:
2-(4-Nitrophenoxy)Ethanol
Ethanol, 2-(4-nitrophenoxy)-
Ethanol, 2-(p-nitrophenoxy)-
2-(4-Nitrophenoxy)ethanol
β-Hydroxyethyl p-nitrophenyl ether
2-(p-Nitrophenoxy)ethanol
4-Nitro-(2-hydroxyethoxy)benzene
NSC 30512
NSC 47172
2-((4-Nitrophenyl)oxy)ethanol
2-(4-Nitrophenoxy)ethan-1-ol
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(OCCO)cc1
InChI:
InChI=1S/C8H9NO4/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
Key Properties
Boiling Point
182-183 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
89-92 °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 | 183.16 g/mol | CAS Common Chemistry |
| 183.16299999999998 g/mol | RDKit | |
| 183.053157768 g/mol | RDKit | |
| Boiling Point | 182-183 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OCCO)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO4/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YAPAEYFBLRVUMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-92 °C | CAS Common Chemistry |
| Name | 2-(4-Nitrophenoxy)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.60000000000001 Ų | RDKit |
| LogP | 0.9659 | RDKit |
| Molar Refractivity | 45.67720000000002 | RDKit |
