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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 Mass:
133.19 g/mol
Names and Synonyms:
2-Methylindoline
1H-Indole, 2,3-dihydro-2-methyl-
Indoline, 2-methyl-
2,3-Dihydro-2-methyl-1H-indole
2-Methylindoline
2-Methyl-2,3-dihydroindole
2,3-Dihydro-2-methylindole
α-Methyldihydroindole
NSC 65598
2-Methyl-2,3-dihydro-1H-indole
2-Methyl-1H-indoline
(±)-2-Methylindoline
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
Key Properties
Boiling Point
115-117 °C
CAS Common Chemistry
Melting Point
60.0-61.0 °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 | 133.19 g/mol | CAS Common Chemistry |
| 133.19399999999996 g/mol | RDKit | |
| 133.089149352 g/mol | RDKit | |
| Boiling Point | 115-117 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NC(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7,10H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QRWRJDVVXAXGBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60.0-61.0 °C | CAS Common Chemistry |
| Name | 2-Methylindoline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.0431 | RDKit |
| Molar Refractivity | 43.23070000000002 | RDKit |
