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2-Nitrobenzeneethanol
CAS: 15121-84-3 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15121-84-3
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
2-Nitrobenzeneethanol
Benzeneethanol, 2-nitro-
Phenethyl alcohol, o-nitro-
2-Nitrobenzeneethanol
2-(o-Nitrophenyl)ethanol
o-Nitrophenethyl alcohol
2-(o-Nitrophenyl)ethyl alcohol
2-Nitrophenethyl alcohol
2-(2-Nitrophenyl)ethanol
2-(2-Hydroxyethyl)nitrobenzene
1-(2-Hydroxyethyl)-2-nitrobenzene
2-(2-Nitrophenyl)ethan-1-ol
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1CCO
InChI:
InChI=1S/C8H9NO3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,10H,5-6H2
Key Properties
Boiling Point
267 °C
CAS Common Chemistry
Melting Point
2 °C
CAS Common Chemistry
Density
1.25 g/cm³
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 |
| 167.16399999999996 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.253 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 267 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1CCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SLRIOXRBAPBGEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2 °C | CAS Common Chemistry |
| Name | 2-Nitrobenzeneethanol | 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 |
