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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
Names and Synonyms:
2,4,6-Trichloroquinazoline
Quinazoline, 2,4,6-trichloro-
2,4,6-Trichloroquinazoline
Identifiers:
SMILES:
Clc1ccc2nc(Cl)nc(Cl)c2c1
InChI:
InChI=1S/C8H3Cl3N2/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H
Key Properties
Boiling Point
230-240 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
131 °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 | 233.49 g/mol | CAS Common Chemistry |
| 233.48499999999999 g/mol | RDKit | |
| 231.936181136 g/mol | RDKit | |
| Boiling Point | 230-240 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| LogP | 3.59 | RDKit |
| Molar Refractivity | 54.568000000000005 | RDKit |
