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1,4-Benzodioxan-6-Amine
CAS: 22013-33-8 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22013-33-8
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
1,4-Benzodioxan-6-Amine
1,4-Benzodioxin-6-amine, 2,3-dihydro-
1,4-Benzodioxan-6-amine
2,3-Dihydro-1,4-benzodioxin-6-amine
6-Amino-1,4-benzodioxane
3,4-(Ethylenedioxy)aniline
6-Amino-2,3-dihydro-1,4-benzodioxin
2,3-Dihydrobenzo[1,4]dioxin-6-ylamine
2,3-Dihydrobenzo[b][1,4]dioxin-6-amine
6-Amino-2,3-dihydro-1,4-benzodioxine
6-Amino-2,3-dihydrobenzo[b][1,4]dioxane
6-Amino-2,3-dihydrobenzo[b][1,4]dioxine
2,3-Dihydro-1,4-benzodioxin-6-ylamine
Identifiers:
SMILES:
Nc1ccc2c(c1)OCCO2
InChI:
InChI=1S/C8H9NO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4,9H2
Key Properties
Boiling Point
149-150 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
207-208 °C
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 | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Boiling Point | 149-150 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=C(N)C=C2OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BZKOZYWGZKRTIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-208 °C | CAS Common Chemistry |
| Name | 1,4-Benzodioxan-6-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| LogP | 1.04 | RDKit |
| Molar Refractivity | 41.844400000000014 | RDKit |
