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5-Chloro-2,3,3-Trimethyl-3H-Indole
CAS: 25981-83-3 | C11H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25981-83-3
Molecular Formula:
C11H12ClN
Molecular Mass:
193.68 g/mol
Names and Synonyms:
5-Chloro-2,3,3-Trimethyl-3H-Indole
3H-Indole, 5-chloro-2,3,3-trimethyl-
5-Chloro-2,3,3-trimethyl-3H-indole
2,3,3-Trimethyl-5-chloroindolenine
5-Chloro-2,3,3-trimethylindolenine
2,3,3-Trimethyl-5-chloro-3H-indole
Identifiers:
SMILES:
CC1=Nc2ccc(Cl)cc2C1(C)C
InChI:
InChI=1S/C11H12ClN/c1-7-11(2,3)9-6-8(12)4-5-10(9)13-7/h4-6H,1-3H3
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 | 193.68 g/mol | CAS Common Chemistry |
| 193.67699999999996 g/mol | RDKit | |
| 193.065827064 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=2N=C(C)C(C2C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClN/c1-7-11(2,3)9-6-8(12)4-5-10(9)13-7/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSKATGIMEUGNJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2,3,3-trimethyl-3H-indole | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.723600000000002 | RDKit |
| Molar Refractivity | 57.24700000000003 | RDKit |
