Back to Search
2-(1,1-Dimethylethyl)-1H-Indole
CAS: 1805-65-8 | C12H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1805-65-8
Molecular Formula:
C12H15N
Molecular Mass:
173.26 g/mol
Names and Synonyms:
2-(1,1-Dimethylethyl)-1H-Indole
1H-Indole, 2-(1,1-dimethylethyl)-
Indole, 2-tert-butyl-
2-(1,1-Dimethylethyl)-1H-indole
2-tert-Butylindole
2-tert-Butyl-1H-indole
Identifiers:
SMILES:
CC(C)(C)c1cc2ccccc2[nH]1
InChI:
InChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3
Key Properties
Boiling Point
85-95 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
65-69 °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 | 173.26 g/mol | CAS Common Chemistry |
| 173.259 g/mol | RDKit | |
| 173.12044948 g/mol | RDKit | |
| Boiling Point | 85-95 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2NC(=CC2C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVPGIDWFLXGCLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-69 °C | CAS Common Chemistry |
| Name | 2-(1,1-Dimethylethyl)-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 3.4654000000000016 | RDKit |
| Molar Refractivity | 56.99870000000003 | RDKit |
