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Molecule
7-Chloroindole
CAS: 53924-05-3 · C8H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53924-05-3
- Molecular Formula
- C8H6ClN
- Molecular Mass
- 151.60 g/mol
Identifiers
CAS Registry Number
53924-05-3
SMILES
Clc1cccc2cc[nH]c12
InChI Key
WMYQAKANKREQLM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H
Names and Synonyms
- 7-Chloroindole Synonym
- 1H-Indole, 7-chloro- Synonym
- Indole, 7-chloro- Synonym
- 7-Chloro-1H-indole Synonym
- 7-Chloroindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.60 g/mol | CAS Common Chemistry |
| 151.59599999999998 g/mol | RDKit | |
| 151.596 g/mol | RDKit | |
| 152.601 g/mol | chempirical lib | |
| 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 |
| 2.8213 | RDKit | |
| Molar Refractivity | 43.308700000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.018876872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 151.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClN.
