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2-(P-Methoxyphenyl)-4,6-Bis(Trichloromethyl)-S-Triazine
CAS: 3584-23-4 | C12H7Cl6N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3584-23-4
Molecular Formula:
C12H7Cl6N3O
Molecular Mass:
421.93 g/mol
Names and Synonyms:
2-(P-Methoxyphenyl)-4,6-Bis(Trichloromethyl)-S-Triazine
1,3,5-Triazine, 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-
s-Triazine, 2-(p-methoxyphenyl)-4,6-bis(trichloromethyl)-
2-(4-Methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
2,6-Bis(trichloromethyl)-4-(4-methoxyphenyl)-1,3,5-triazine
2-(p-Methoxyphenyl)-4,6-bis(trichloromethyl)-s-triazine
XL 353
2-(p-Methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
2-(4-Methoxyphenyl)-4,6-bis(trichloromethyl)-s-triazine
TAZ 104
2,4-Bis(trichloromethyl)-6-(4-methoxyphenyl)-s-triazine
2,4-Bis(Trichloromethyl)-6-(4-methoxyphenyl)-1,3,5-triazine
MP-Triazine
2,4-Bis(trichloromethyl)-6-p-methoxyphenyl-s-triazine
Identifiers:
SMILES:
COc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChI:
InChI=1S/C12H7Cl6N3O/c1-22-7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3
Key Properties
Melting Point
144 °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 | 421.93 g/mol | CAS Common Chemistry |
| 421.926 g/mol | RDKit | |
| 418.87202792400007 g/mol | RDKit | |
| Canonical SMILES | ClC(Cl)(Cl)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C=2C=CC(OC)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7Cl6N3O/c1-22-7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QRHHZFRCJDAUNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | 2-(p-Methoxyphenyl)-4,6-bis(trichloromethyl)-s-triazine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.900000000000006 Ų | RDKit |
| LogP | 5.200600000000001 | RDKit |
| Molar Refractivity | 90.289 | RDKit |
