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N-(2-Hydroxyethyl)Aniline
CAS: 122-98-5 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-98-5
Molecular Formula:
C8H11NO
Molecular Weight:
137.182 g/mol
Names and Synonyms:
N-(2-Hydroxyethyl)Aniline
Ethanol, 2-(phenylamino)-
Ethanol, 2-anilino-
2-(Phenylamino)ethanol
N-(β-Hydroxyethyl)aniline
N-(2-Hydroxyethyl)phenylamine
N-Phenylethanolamine
Benzenamine, N-(2-hydroxyethyl)-
2-Anilinoethanol
N-(2-Hydroxyethyl)aniline
β-Anilinoethanol
N-Ethanolaniline
N-(2-Hydroxyethyl)benzenamine
N-Phenyl-2-aminoethanol
NSC 8393
N-Anilinoethanol
2-(Phenylamino)ethan-1-ol
Identifiers:
SMILES:
OCCNc1ccccc1
InChI:
InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.182 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.26 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0908 | RDKit |
| molecular_mass | 137.18 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| cas-boiling-point | 279.5 °C None | Legacy Database |
| cas-canonical-smile | OCCNC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.101 g/cm3 @ Temp: 24 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MWGATWIBSKHFMR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 11 °C None | Legacy Database |
| cas-name | N-(2-Hydroxyethyl)aniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.01750000000002 | RDKit |
