Back to Search
2-Chloroquinoxaline
CAS: 1448-87-9 | C8H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1448-87-9
Molecular Formula:
C8H5ClN2
Molecular Mass:
164.60 g/mol
Names and Synonyms:
2-Chloroquinoxaline
Quinoxaline, 2-chloro-
2-Chloroquinoxaline
NSC 43553
Identifiers:
SMILES:
Clc1cnc2ccccc2n1
InChI:
InChI=1S/C8H5ClN2/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H
Key Properties
Boiling Point
80 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
46-47 °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 | 164.60 g/mol | CAS Common Chemistry |
| 164.59499999999997 g/mol | RDKit | |
| 164.01412584 g/mol | RDKit | |
| Boiling Point | 80 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC2=CC=CC=C2N=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5ClN2/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=BYHVGQHIAFURIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | 2-Chloroquinoxaline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 2.2832 | RDKit |
| Molar Refractivity | 44.548000000000016 | RDKit |
