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2,3,3-Trimethylindolenine
CAS: 1640-39-7 | C11H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1640-39-7
Molecular Formula:
C11H13N
Molecular Mass:
159.23 g/mol
Names and Synonyms:
2,3,3-Trimethylindolenine
3H-Indole, 2,3,3-trimethyl-
2,3,3-Trimethyl-3H-indole
2,3,3-Trimethylindolenine
2,3,3-Trimethylindole
NSC 65633
2,3,3-Trimethyl-3H-indolenine
Identifiers:
SMILES:
CC1=Nc2ccccc2C1(C)C
InChI:
InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3
Key Properties
Boiling Point
115 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
156 °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 | 159.23 g/mol | CAS Common Chemistry |
| 159.23199999999994 g/mol | RDKit | |
| 159.104799416 g/mol | RDKit | |
| Boiling Point | 115 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2C(C1C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FLHJIAFUWHPJRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | 2,3,3-Trimethylindolenine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.0702000000000016 | RDKit |
| Molar Refractivity | 52.23700000000003 | RDKit |
