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Molecule
2,4-Dichloroquinazoline
CAS: 607-68-1 · C8H4Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 607-68-1
- Molecular Formula
- C8H4Cl2N2
- Molecular Mass
- 199.04 g/mol
Identifiers
CAS Registry Number
607-68-1
SMILES
Clc1nc(Cl)c2ccccc2n1
InChI Key
TUQSVSYUEBNNKQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H
Names and Synonyms
- 2,4-Dichloroquinazoline Synonym
- Quinazoline, 2,4-dichloro- Synonym
- 2,4-Dichloroquinazoline Synonym
- NSC 75192 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.04 g/mol | CAS Common Chemistry |
| 199.04000000000002 g/mol | RDKit | |
| 199.034 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=TUQSVSYUEBNNKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119.5 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2,4-Dichloroquinazoline | 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 |
| 24.72 Ų | chempirical lib | |
| LogP | 2.936600000000001 | RDKit |
| 2.9366 | RDKit | |
| Molar Refractivity | 49.55800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.975153488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 199.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4Cl2N2.
