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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 Weight:
137.138 g/mol
Names and Synonyms:
Benzodioxol-5-Amine
NSC 155176
2H-1,3-Benzodioxol-5-amine
1,3-Dioxaindan-5-amine
Benzo[d][1,3]dioxol-5-ylamine
Benzodioxol-5-amine
Benzo[d][1,3]dioxol-5-amine
3,4-Methylenedioxybenzeneamine
1,3-Benzodioxolan-6-amine
(Benzodioxol-5-yl)amine
3,4-Methylendioxyaniline
(Benzo[1,3]dioxol-5-yl)amine
1,2-(Methylenedioxy)-4-aminobenzene
3,4-(Methylenedioxy)aniline
4-Amino-1,2-(methylenedioxy)benzene
3,4-(Methylenedioxy)-1-aminobenzene
1-Amino-3,4-(methylenedioxy)benzene
5-Amino-1,3-benzodioxole
Aniline, 3,4-(methylenedioxy)-
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
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 |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 137.138 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 137.047678464 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.9975 | RDKit |
molecular_mass | 137.14 g/mol | Legacy Database |
cas-boiling-point | 97 °C @ Press: 0.2 Torr None | Legacy Database |
cas-canonical-smile | O1C2=CC=C(N)C=C2OC1 None | Legacy Database |
cas-inchi | InChI=1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2 None | Legacy Database |
cas-inchi-key | InChIKey=XGNXYCFREOZBOL-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 44.5-45.5 °C None | Legacy Database |
cas-name | Benzodioxol-5-amine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 36.97740000000001 | RDKit |