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2-(4-Nitrophenyl)Ethanol
CAS: 100-27-6 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-27-6
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
2-(4-Nitrophenyl)Ethanol
Benzeneethanol, 4-nitro-
Phenethyl alcohol, p-nitro-
4-Nitrobenzeneethanol
p-Nitrophenethyl alcohol
2-(p-Nitrophenyl)ethanol
4-Nitrophenethyl alcohol
2-(4-Nitrophenyl)ethanol
p-Nitrophenylethyl alcohol
4-Nitrophenethanol
1-(2-Hydroxyethyl)-4-nitrobenzene
2-(4-Nitrophenyl)-1-ethanol
NSC 55519
2-(4-Nitrophenyl)ethyl alcohol
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(CCO)cc1
InChI:
InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
Key Properties
Boiling Point
177 °C
CAS Common Chemistry
Melting Point
63 °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 | 167.16 g/mol | CAS Common Chemistry |
| 167.16400000000002 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Boiling Point | 177 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IKMXRUOZUUKSON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | 2-(4-Nitrophenyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 1.1296 | RDKit |
| Molar Refractivity | 43.886200000000024 | RDKit |
