Back to Search
Molecule
2,4-Dichloro-6-Phenyl-1,3,5-Triazine
CAS: 1700-02-3 · C9H5Cl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1700-02-3
- Molecular Formula
- C9H5Cl2N3
- Molecular Mass
- 226.07 g/mol
Identifiers
CAS Registry Number
1700-02-3
SMILES
Clc1nc(Cl)nc(-c2ccccc2)n1
InChI Key
AMEVJOWOWQPPJQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H5Cl2N3/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- 2,4-Dichloro-6-Phenyl-1,3,5-Triazine Systematic Name
- 1,3,5-Triazine, 2,4-dichloro-6-phenyl- Synonym
- s-Triazine, 2,4-dichloro-6-phenyl- Synonym
- 2,4-Dichloro-6-phenyl-1,3,5-triazine Synonym
- 2,4-Dichloro-6-phenyl-1,3,5-s-triazine Synonym
- 2-Phenyl-4,6-dichlorotriazine Synonym
- 2,4-Dichloro-6-phenyl-s-triazine Synonym
- 6-Phenyl-2,4-dichloro-s-triazine Synonym
- NSC 51871 Synonym
- 4,6-Dichloro-2-phenyltriazine Synonym
- 6-Phenyl-2,4-dichloro-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.07 g/mol | CAS Common Chemistry |
| 226.06600000000003 g/mol | RDKit | |
| 226.066 g/mol | RDKit | |
| 226.06 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)N=C(N1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5Cl2N3/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=AMEVJOWOWQPPJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-200 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,4-Dichloro-6-phenyl-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 2.8454000000000015 | RDKit |
| 2.8454 | RDKit | |
| Molar Refractivity | 55.283000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.98605252 g/mol | RDKit |
| Boiling Point | 136 °C @ 1 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.
External Resources
Convert
Quick conversion
MW = 226.07 g/mol. Edit any field — others recompute live.
