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Molecule
2,4,6-Trichloroquinazoline
CAS: 20028-68-6 · C8H3Cl3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20028-68-6
- Molecular Formula
- C8H3Cl3N2
- Molecular Mass
- 233.49 g/mol
Identifiers
CAS Registry Number
20028-68-6
SMILES
Clc1ccc2nc(Cl)nc(Cl)c2c1
InChI Key
VUPOGEZMJNDSHI-UHFFFAOYSA-N
InChI
InChI=1S/C8H3Cl3N2/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H
Names and Synonyms
- 2,4,6-Trichloroquinazoline Systematic Name
- Quinazoline, 2,4,6-trichloro- Synonym
- 2,4,6-Trichloroquinazoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.49 g/mol | CAS Common Chemistry |
| 233.48499999999999 g/mol | RDKit | |
| 233.485 g/mol | RDKit | |
| 233.476 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C=2C=C(Cl)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3Cl3N2/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VUPOGEZMJNDSHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | 2,4,6-Trichloroquinazoline | 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 | 3.59 | RDKit |
| Molar Refractivity | 54.568000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.936181136 g/mol | RDKit |
| Boiling Point | 230-240 °C @ 15 Torr | CAS Common Chemistry |
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.
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MW = 233.49 g/mol. Edit any field — others recompute live.
