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6-Bromo-2-Chloroquinoxaline
CAS: 55687-02-0 | C8H4BrClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55687-02-0
Molecular Formula:
C8H4BrClN2
Molecular Mass:
243.49 g/mol
Names and Synonyms:
6-Bromo-2-Chloroquinoxaline
Quinoxaline, 6-bromo-2-chloro-
6-Bromo-2-chloroquinoxaline
2-Chloro-6-bromoquinoxaline
Identifiers:
SMILES:
Clc1cnc2cc(Br)ccc2n1
InChI:
InChI=1S/C8H4BrClN2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H
Key Properties
Melting Point
150-152.5 °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 | 243.49 g/mol | CAS Common Chemistry |
| 243.49099999999999 g/mol | RDKit | |
| 241.924637908 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC2=CC=C(Br)C=C2N=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4BrClN2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=XDJDRCGDVKTDHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-152.5 °C | CAS Common Chemistry |
| Name | 6-Bromo-2-chloroquinoxaline | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.045700000000001 | RDKit |
| Molar Refractivity | 52.248000000000005 | RDKit |
