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Phenoxyethylamine
CAS: 1758-46-9 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1758-46-9
Molecular Formula:
C8H11NO
Molecular Mass:
137.18 g/mol
Names and Synonyms:
Phenoxyethylamine
Ethanamine, 2-phenoxy-
Ethylamine, 2-phenoxy-
2-Phenoxyethanamine
Phenetole, β-amino-
2-Phenoxyethylamine
Phenoxyethylamine
(2-Aminoethoxy)benzene
2-Phenoxyethan-1-amine
2-Phenoxylethylamine
Identifiers:
SMILES:
NCCOc1ccccc1
InChI:
InChI=1S/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Key Properties
Boiling Point
104 °C @ Press: 12 Torr
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 | 137.18 g/mol | CAS Common Chemistry |
| 137.18199999999996 g/mol | RDKit | |
| 137.084063972 g/mol | RDKit | |
| Boiling Point | 104 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=CC1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IMLAIXAZMVDRGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenoxyethylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.0240999999999998 | RDKit |
| Molar Refractivity | 40.99140000000003 | RDKit |
