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(±)-1-Aminoindan
CAS: 34698-41-4 | C9H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34698-41-4
Molecular Formula:
C9H11N
Molecular Weight:
133.19399999999996 g/mol
Names and Synonyms:
(±)-1-Aminoindan
1H-Inden-1-amine, 2,3-dihydro-
1-Indanamine
2,3-Dihydro-1H-inden-1-amine
1-Aminoindan
1-Indanylamine
(RS)-1-Aminoindan
(±)-1-Aminoindan
dl-Indan-1-amine
NSC 62540
TVP 136
2,3-Dihydro-1H-inden-1-ylamine
(±)-2,3-Dihydro-1H-inden-1-amine
Identifiers:
SMILES:
NC1CCc2ccccc21
InChI:
InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 133.19 g/mol | Legacy Database |
| cas-boiling-point | 92-95 °C @ Press: 7 Torr None | Legacy Database |
| cas-canonical-smile | NC1C=2C=CC=CC2CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XJEVHMGJSYVQBQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (±)-1-Aminoindan None | Legacy Database |
| LogP | 1.6326 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.19399999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.089149352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.69140000000002 | RDKit |
