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7-Chloroindole
CAS: 53924-05-3 | C8H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53924-05-3
Molecular Formula:
C8H6ClN
Molecular Mass:
151.60 g/mol
Names and Synonyms:
7-Chloroindole
1H-Indole, 7-chloro-
Indole, 7-chloro-
7-Chloro-1H-indole
7-Chloroindole
Identifiers:
SMILES:
Clc1cccc2cc[nH]c12
InChI:
InChI=1S/C8H6ClN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H
Key Properties
Melting Point
56-57 °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 | 151.60 g/mol | CAS Common Chemistry |
| 151.59599999999998 g/mol | RDKit | |
| 151.018876872 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=CC=2C=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=WMYQAKANKREQLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-57 °C | CAS Common Chemistry |
| Name | 7-Chloroindole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.821300000000001 | RDKit |
| Molar Refractivity | 43.308700000000016 | RDKit |
