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Molecule
4-Chloroindole
CAS: 25235-85-2 · C8H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25235-85-2
- Molecular Formula
- C8H6ClN
- Molecular Mass
- 151.60 g/mol
Identifiers
CAS Registry Number
25235-85-2
SMILES
Clc1cccc2[nH]ccc12
InChI Key
SVLZRCRXNHITBY-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
Names and Synonyms
- 4-Chloroindole Systematic Name
- 1H-Indole, 4-chloro- Synonym
- Indole, 4-chloro- Synonym
- 4-Chloro-1H-indole Synonym
- 4-Chloroindole Synonym
- NSC 88141 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 | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2485 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC1=CC=CC=2NC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=SVLZRCRXNHITBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-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 |
| Boiling Point | 143 °C @ 10 Torr | CAS Common Chemistry |
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; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClN.
