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Molecule
3-Ethoxybenzenamine
CAS: 621-33-0 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-33-0
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
621-33-0
SMILES
CCOc1cccc(N)c1
InChI Key
WEZAHYDFZNTGKE-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3
Names and Synonyms
- 3-Ethoxybenzenamine Synonym
- Benzenamine, 3-ethoxy- Synonym
- m-Phenetidine Synonym
- 3-Ethoxybenzenamine Synonym
- 3-Ethoxyaniline Synonym
- m-Ethoxyaniline Synonym
- m-Ethoxyphenylamine Synonym
- (3-Ethoxyphenyl)amine Synonym
- NSC 9817 Synonym
- 3-Aminophenyl ethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0666 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 248 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC(N)=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEZAHYDFZNTGKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | 3-Ethoxybenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.6674999999999998 | RDKit |
| 1.6675 | RDKit | |
| Molar Refractivity | 42.02340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 137.084063972 g/mol | RDKit |
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; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
