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1,3-Benzodioxole-5-Methanamine
CAS: 2620-50-0 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2620-50-0
Molecular Formula:
C8H9NO2
Molecular Weight:
151.16499999999996 g/mol
Names and Synonyms:
1,3-Benzodioxole-5-Methanamine
1,3-Benzodioxole-5-methanamine
Piperonylamine
1-(Aminomethyl)-3,4-(methylenedioxy)benzene
3,4-(Methylenedioxy)benzylamine
1,3-Benzodioxol-5-ylmethylamine
3,4-Methylenedioxyphenylmethylamine
1,3-Benzodioxol-5-ylmethanamine
[(Benzodioxol-5-yl)methyl]amine
NSC 75851
5-Aminomethyl-1,3-benzodioxole
1-(1,3-Benzodioxol-5-yl)methanamine
(Benzo[d][1,3]dioxol-5-yl)methanamine
[(Benzo[d][1,3]dioxol-5-yl)methyl]amine
3′,4′-(Methylenedioxy)benzylamine
C-(Benzo[1,3]dioxol-5-yl)methylamine
(1,3-Dioxaindan-5-yl)methanamine
2H-1,3-Benzodioxol-5-ylmethanamine
Identifiers:
SMILES:
NCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.16499999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| Physical Properties | LogP | 0.874 | RDKit |
| molecular_mass | 151.17 g/mol | Legacy Database | |
| cas-boiling-point | 137-140 °C @ Press: 13 Torr | Legacy Database | |
| cas-canonical-smile | O1C2=CC=C(C=C2OC1)CN | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2 | Legacy Database | |
| cas-inchi-key | InChIKey=ZILSBZLQGRBMOR-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1,3-Benzodioxole-5-methanamine | Legacy Database | |
| Molar | Molar Refractivity | 40.456400000000016 | RDKit |
