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5-Chloro-2-Methyl-1H-Indole
CAS: 1075-35-0 | C9H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1075-35-0
Molecular Formula:
C9H8ClN
Molecular Mass:
165.62 g/mol
Names and Synonyms:
5-Chloro-2-Methyl-1H-Indole
1H-Indole, 5-chloro-2-methyl-
Indole, 5-chloro-2-methyl-
5-Chloro-2-methyl-1H-indole
5-Chloro-2-methylindole
2-Methyl-5-chloroindole
NSC 402577
Identifiers:
SMILES:
Cc1cc2cc(Cl)ccc2[nH]1
InChI:
InChI=1S/C9H8ClN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3
Key Properties
Melting Point
119 °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 | 165.62 g/mol | CAS Common Chemistry |
| 165.62300000000002 g/mol | RDKit | |
| 165.034526936 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=2NC(=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WUVWAXJXPRYUME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-methyl-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.1297200000000016 | RDKit |
| Molar Refractivity | 48.04570000000001 | RDKit |
