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2-Methylindoline
CAS: 6872-06-6 | C9H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6872-06-6
Molecular Formula:
C9H11N
Molecular Weight:
133.19399999999996 g/mol
Names and Synonyms:
2-Methylindoline
(±)-2-Methylindoline
2-Methyl-1H-indoline
2-Methyl-2,3-dihydro-1H-indole
NSC 65598
α-Methyldihydroindole
2,3-Dihydro-2-methylindole
2-Methyl-2,3-dihydroindole
2-Methylindoline
2,3-Dihydro-2-methyl-1H-indole
Indoline, 2-methyl-
1H-Indole, 2,3-dihydro-2-methyl-
Identifiers:
SMILES:
CC1Cc2ccccc2N1
InChI:
InChI=1S/C9H11N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7,10H,6H2,1H3
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
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 | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0431 | RDKit |
| molecular_mass | 133.19 g/mol | Legacy Database |
| cas-boiling-point | 115-117 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC2=C(C1)NC(C)C2 None | Legacy Database |
| cas-inchi | InChI=1S/C9H11N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7,10H,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QRWRJDVVXAXGBT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 60.0-61.0 °C None | Legacy Database |
| cas-name | 2-Methylindoline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.23070000000002 | RDKit |
