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Molecule
2-Amino-4,6-Dichloro-1,3,5-Triazine
CAS: 933-20-0 · C3H2Cl2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 933-20-0
- Molecular Formula
- C3H2Cl2N4
- Molecular Mass
- 164.98 g/mol
Identifiers
CAS Registry Number
933-20-0
SMILES
N=c1nc(Cl)nc(Cl)[nH]1
InChI Key
MCLXKFUCPVGZEN-UHFFFAOYSA-N
InChI
InChI=1S/C3H2Cl2N4/c4-1-7-2(5)9-3(6)8-1/h(H2,6,7,8,9)
Names and Synonyms
- 2-Amino-4,6-Dichloro-1,3,5-Triazine Synonym
- 1,3,5-Triazin-2-amine, 4,6-dichloro- Synonym
- 4,6-Dichloro-1,3,5-triazin-2-amine Synonym
- 2-Amino-4,6-dichloro-s-triazine Synonym
- 2,4-Dichloro-6-amino-1,3,5-triazine Synonym
- 6-Amino-2,4-dichloro-s-triazine Synonym
- 2-Amino-4,6-dichloro-1,3,5-triazine Synonym
- 4,6-Dichloro-2-amino-s-triazine Synonym
- 2,4-Dichloro-6-amino-s-triazine Synonym
- 4,6-Dichloro-2-aminotriazine Synonym
- s-Dichloroaminotriazine Synonym
- 2,6-Dichloro-4-amino-s-triazine Synonym
- 4,6-Dichloro-s-triazin-2-amine Synonym
- Aminodichloro-s-triazine Synonym
- 6-Amino-2,4-dichloro-1,3,5-triazine Synonym
- NSC 267458 Synonym
- NSC 71988 Synonym
- 2-Amino-4,6-dichlorotriazine Synonym
- (4,6-Dichloro-[1,3,5]triazin-2-yl)amine Synonym
- s-Triazine, 2-amino-4,6-dichloro- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.98 g/mol | CAS Common Chemistry |
| 164.98300000000003 g/mol | RDKit | |
| 164.983 g/mol | RDKit | |
| 164.977 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)N=C(N1)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H2Cl2N4/c4-1-7-2(5)9-3(6)8-1/h(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MCLXKFUCPVGZEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-236 °C | CAS Common Chemistry |
| Name | 2-Amino-4,6-dichloro-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.42 Ų | RDKit |
| LogP | 0.59097 | RDKit |
| 0.591 | RDKit | |
| Molar Refractivity | 32.257400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.965651424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 164.98 g/mol. Edit any field — others recompute live.
