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Benzodioxol-5-Amine
CAS: 14268-66-7 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14268-66-7
Molecular Formula:
C7H7NO2
Molecular Mass:
137.14 g/mol
Names and Synonyms:
Benzodioxol-5-Amine
1,3-Benzodioxol-5-amine
Aniline, 3,4-(methylenedioxy)-
5-Amino-1,3-benzodioxole
1-Amino-3,4-(methylenedioxy)benzene
3,4-(Methylenedioxy)-1-aminobenzene
4-Amino-1,2-(methylenedioxy)benzene
3,4-(Methylenedioxy)aniline
1,2-(Methylenedioxy)-4-aminobenzene
(Benzo[1,3]dioxol-5-yl)amine
3,4-Methylendioxyaniline
(Benzodioxol-5-yl)amine
1,3-Benzodioxolan-6-amine
NSC 155176
3,4-Methylenedioxybenzeneamine
Benzo[d][1,3]dioxol-5-amine
Benzodioxol-5-amine
Benzo[d][1,3]dioxol-5-ylamine
1,3-Dioxaindan-5-amine
2H-1,3-Benzodioxol-5-amine
Identifiers:
SMILES:
Nc1ccc2c(c1)OCO2
InChI:
InChI=1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2
Key Properties
Boiling Point
97 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
44.5-45.5 °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 | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| 137.047678464 g/mol | RDKit | |
| Boiling Point | 97 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=C(N)C=C2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XGNXYCFREOZBOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.5-45.5 °C | CAS Common Chemistry |
| Name | Benzodioxol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.9975 | RDKit |
| Molar Refractivity | 36.97740000000001 | RDKit |
