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Molecule
2-(P-Methoxyphenyl)-4,6-Bis(Trichloromethyl)-S-Triazine
CAS: 3584-23-4 · C12H7Cl6N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3584-23-4
- Molecular Formula
- C12H7Cl6N3O
- Molecular Mass
- 421.93 g/mol
Identifiers
CAS Registry Number
3584-23-4
SMILES
COc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChI Key
QRHHZFRCJDAUNA-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(P-Methoxyphenyl)-4,6-Bis(Trichloromethyl)-S-Triazine Systematic Name
- 1,3,5-Triazine, 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)- Synonym
- s-Triazine, 2-(p-methoxyphenyl)-4,6-bis(trichloromethyl)- Synonym
- 2-(4-Methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine Synonym
- 2,6-Bis(trichloromethyl)-4-(4-methoxyphenyl)-1,3,5-triazine Synonym
- 2-(p-Methoxyphenyl)-4,6-bis(trichloromethyl)-s-triazine Synonym
- XL 353 Synonym
- 2-(p-Methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine Synonym
- 2-(4-Methoxyphenyl)-4,6-bis(trichloromethyl)-s-triazine Synonym
- TAZ 104 Synonym
- 2,4-Bis(trichloromethyl)-6-(4-methoxyphenyl)-s-triazine Synonym
- 2,4-Bis(Trichloromethyl)-6-(4-methoxyphenyl)-1,3,5-triazine Synonym
- MP-Triazine Synonym
- 2,4-Bis(trichloromethyl)-6-p-methoxyphenyl-s-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.93 g/mol | CAS Common Chemistry |
| 421.926 g/mol | RDKit | |
| 421.908 g/mol | chempirical lib | |
| 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 |
| 47.9 Ų | RDKit | |
| 46.31 Ų | chempirical lib | |
| LogP | 5.200600000000001 | RDKit |
| 5.2006 | RDKit | |
| Molar Refractivity | 90.289 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 418.87202792400007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 421.93 g/mol. Edit any field — others recompute live.
