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Molecule
7-Bromo-2,4-Dichloroquinazoline
CAS: 959237-68-4 · C8H3BrCl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 959237-68-4
- Molecular Formula
- C8H3BrCl2N2
- Molecular Mass
- 277.94 g/mol
Identifiers
CAS Registry Number
959237-68-4
SMILES
Clc1nc(Cl)c2ccc(Br)cc2n1
InChI Key
RDCSNKDVAPJWGR-UHFFFAOYSA-N
InChI
InChI=1S/C8H3BrCl2N2/c9-4-1-2-5-6(3-4)12-8(11)13-7(5)10/h1-3H
Names and Synonyms
- 7-Bromo-2,4-Dichloroquinazoline Systematic Name
- Quinazoline, 7-bromo-2,4-dichloro- Synonym
- 7-Bromo-2,4-dichloroquinazoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.94 g/mol | CAS Common Chemistry |
| 277.93600000000004 g/mol | RDKit | |
| 277.936 g/mol | RDKit | |
| 277.93 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C=2C=CC(Br)=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3BrCl2N2/c9-4-1-2-5-6(3-4)12-8(11)13-7(5)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RDCSNKDVAPJWGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Bromo-2,4-dichloroquinazoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 |
| 24.72 Ų | chempirical lib | |
| LogP | 3.6991000000000005 | RDKit |
| 3.6991 | RDKit | |
| Molar Refractivity | 57.25800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 275.88566555600005 g/mol | RDKit |
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 = 277.94 g/mol. Edit any field — others recompute live.
