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8-Bromo-2-Chloroquinazoline
CAS: 956100-63-3 | C8H4BrClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
956100-63-3
Molecular Formula:
C8H4BrClN2
Molecular Mass:
243.49 g/mol
Names and Synonyms:
8-Bromo-2-Chloroquinazoline
Quinazoline, 8-bromo-2-chloro-
8-Bromo-2-chloroquinazoline
Identifiers:
SMILES:
Clc1ncc2cccc(Br)c2n1
InChI:
InChI=1S/C8H4BrClN2/c9-6-3-1-2-5-4-11-8(10)12-7(5)6/h1-4H
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 |
| 243.49099999999996 g/mol | RDKit | |
| 241.924637908 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=CC2=CC=CC(Br)=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4BrClN2/c9-6-3-1-2-5-4-11-8(10)12-7(5)6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BFDGSOGSXIFDNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Bromo-2-chloroquinazoline | 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 | 3.0457 | RDKit |
| Molar Refractivity | 52.248000000000005 | RDKit |
