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Molecule
2-Methylindoline
CAS: 6872-06-6 · C9H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6872-06-6
- Molecular Formula
- C9H11N
- Molecular Mass
- 133.19 g/mol
Identifiers
CAS Registry Number
6872-06-6
SMILES
CC1Cc2ccccc2N1
InChI Key
QRWRJDVVXAXGBT-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7,10H,6H2,1H3
Names and Synonyms
- 2-Methylindoline Systematic Name
- 1H-Indole, 2,3-dihydro-2-methyl- Synonym
- Indoline, 2-methyl- Synonym
- 2,3-Dihydro-2-methyl-1H-indole Synonym
- 2-Methylindoline Synonym
- 2-Methyl-2,3-dihydroindole Synonym
- 2,3-Dihydro-2-methylindole Synonym
- α-Methyldihydroindole Synonym
- NSC 65598 Synonym
- 2-Methyl-2,3-dihydro-1H-indole Synonym
- 2-Methyl-1H-indoline Synonym
- (±)-2-Methylindoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.19 g/mol | CAS Common Chemistry |
| 133.19399999999996 g/mol | RDKit | |
| 133.194 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 |
| 1.84 | chempirical lib | |
| Molar Refractivity | 43.23070000000002 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 133.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 133.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11N.
