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Molecule
2-(4-Methoxystyryl)-4,6-Bis(Trichloromethyl)-1,3,5-Triazine
CAS: 42573-57-9 · C14H9Cl6N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42573-57-9
- Molecular Formula
- C14H9Cl6N3O
- Molecular Mass
- 447.96 g/mol
Identifiers
CAS Registry Number
42573-57-9
SMILES
COc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChI Key
MCNPOZMLKGDJGP-UHFFFAOYSA-N
InChI
InChI=1S/C14H9Cl6N3O/c1-24-9-5-2-8(3-6-9)4-7-10-21-11(13(15,16)17)23-12(22-10)14(18,19)20/h2-7H,1H3
Names and Synonyms
- 2-(4-Methoxystyryl)-4,6-Bis(Trichloromethyl)-1,3,5-Triazine Synonym
- 1,3,5-Triazine, 2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)- Synonym
- 2-[2-(4-Methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine Synonym
- 2,4-Bis(trichloromethyl)-6-(p-methoxystyryl)-s-triazine Synonym
- 2,4-Bis(trichloromethyl)-6-(4-methoxystyryl)-s-triazine Synonym
- 2-(4-Methoxystyryl)-4,6-bis(trichloromethyl)-s-triazine Synonym
- 2-(p-Methoxystyryl)-4,6-bis(trichloromethyl)-s-triazine Synonym
- 2-(p-Methoxystyryl)-4,6-bis(trichloromethyl)-1,3,5-triazine Synonym
- 2-(4-Methoxystyryl)-4,6-bis(trichloromethyl)-1,3,5-triazine Synonym
- TAZ 100 Synonym
- TAZ 110 Synonym
- 2,4-Bis(trichloromethyl)-6-(4-methoxystyryl)-1,3,5-triazine Synonym
- Triazine PMS Synonym
- 2-(4-Methoxy-β-styryl)-4,6-bis(trichloromethyl)-s-triazine Synonym
- TMS (photoinitiator) Synonym
- TMS Synonym
- TAZ-TMS Synonym
- 2,4-(Trichloromethyl)-6-(4-methoxystyryl)-1,3,5-triazine Synonym
- Chemcure PAG 4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.96 g/mol | CAS Common Chemistry |
| 447.964 g/mol | RDKit | |
| 447.946 g/mol | chempirical lib | |
| Canonical SMILES | ClC(Cl)(Cl)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C=CC2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9Cl6N3O/c1-24-9-5-2-8(3-6-9)4-7-10-21-11(13(15,16)17)23-12(22-10)14(18,19)20/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCNPOZMLKGDJGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-(4-Methoxystyryl)-4,6-bis(trichloromethyl)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.900000000000006 Ų | RDKit |
| 47.9 Ų | RDKit | |
| 46.31 Ų | chempirical lib | |
| LogP | 5.704000000000002 | RDKit |
| 5.704 | RDKit | |
| Molar Refractivity | 100.22299999999998 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 444.88767798800006 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 = 447.96 g/mol. Edit any field — others recompute live.
