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Molecule
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
Identifiers
CAS Registry Number
1758-46-9
SMILES
NCCOc1ccccc1
InChI Key
IMLAIXAZMVDRGA-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Names and Synonyms
- Phenoxyethylamine Synonym
- Ethanamine, 2-phenoxy- Synonym
- Ethylamine, 2-phenoxy- Synonym
- 2-Phenoxyethanamine Synonym
- Phenetole, β-amino- Synonym
- 2-Phenoxyethylamine Synonym
- Phenoxyethylamine Synonym
- (2-Aminoethoxy)benzene Synonym
- 2-Phenoxyethan-1-amine Synonym
- 2-Phenoxylethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.18199999999996 g/mol | RDKit | |
| 137.182 g/mol | RDKit | |
| 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 |
| 1.0241 | RDKit | |
| Molar Refractivity | 40.99140000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 137.084063972 g/mol | RDKit |
| Boiling Point | 104 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
