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4-Chloroindole
CAS: 25235-85-2 | C8H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25235-85-2
Molecular Formula:
C8H6ClN
Molecular Weight:
151.59599999999998 g/mol
Names and Synonyms:
4-Chloroindole
NSC 88141
4-Chloroindole
4-Chloro-1H-indole
Indole, 4-chloro-
1H-Indole, 4-chloro-
Identifiers:
SMILES:
Clc1cccc2[nH]ccc12
InChI:
InChI=1S/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.59599999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.018876872 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 15.79 Ų | RDKit |
| Physical Properties | LogP | 2.821300000000001 | RDKit |
| molecular_mass | 151.60 g/mol | Legacy Database | |
| density | 1.25 g/cm³ | Legacy Database | |
| cas-boiling-point | 143 °C @ Press: 10 Torr | Legacy Database | |
| cas-canonical-smile | ClC1=CC=CC=2NC=CC12 | Legacy Database | |
| cas-density | 1.2485 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H | Legacy Database | |
| cas-inchi-key | InChIKey=SVLZRCRXNHITBY-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-Chloroindole | Legacy Database | |
| Molar | Molar Refractivity | 43.308700000000016 | RDKit |
