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2,3-Dihydro-1,4-Benzodioxin-5-Amine
CAS: 16081-45-1 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16081-45-1
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
2,3-Dihydro-1,4-Benzodioxin-5-Amine
1,4-Benzodioxin-5-amine, 2,3-dihydro-
1,4-Benzodioxan-5-amine
2,3-Dihydro-1,4-benzodioxin-5-amine
5-Amino-1,4-benzodioxan
5-Amino-1,4-benzodioxane
2,3-Ethylenedioxyaniline
5-Amino-2,3-dihydro-1,4-benzodioxin
(2,3-Dihydrobenzo-1,4-dioxin-5-yl)amine
2,3-Dihydrobenzo[b]-1,4-dioxin-5-amine
Identifiers:
SMILES:
Nc1cccc2c1OCCO2
InChI:
InChI=1S/C8H9NO2/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3H,4-5,9H2
Key Properties
Boiling Point
205-207 °C @ Press: 7 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 |
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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 | 205-207 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=CC(N)=C2OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3H,4-5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DMLRSJNZORFCBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dihydro-1,4-benzodioxin-5-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 |
