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Molecule
1,3,5-Triazine-2,4-Diamine, 6-Chloro-
CAS: 3397-62-4 · C3H4ClN5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3397-62-4
- Molecular Formula
- C3H4ClN5
- Molecular Mass
- 145.55 g/mol
Identifiers
CAS Registry Number
3397-62-4
SMILES
N=c1nc(Cl)[nH]c(=N)[nH]1
InChI Key
FVFVNNKYKYZTJU-UHFFFAOYSA-N
InChI
InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)
Names and Synonyms
- 1,3,5-Triazine-2,4-Diamine, 6-Chloro- Synonym
- 1,3,5-Triazine-2,4-diamine, 6-chloro- Synonym
- s-Triazine, 2,4-diamino-6-chloro- Synonym
- 6-Chloro-1,3,5-triazine-2,4-diamine Synonym
- 2,4-Diamino-6-chloro-s-triazine Synonym
- 4,6-Diamino-2-chloro-s-triazine Synonym
- G 28273 Synonym
- ENT 50982 Synonym
- 2-Chloro-4,6-bisamino-s-triazine Synonym
- 2-Chloro-4,6-diamino-1,3,5-triazine Synonym
- 2,4-Diamino-6-chloro-1,3,5-triazine Synonym
- 2-Chloro-4,6-diamino-s-triazine Synonym
- Deethyldeisopropylatrazine Synonym
- 6-Chloro-2,4-diamino-1,3,5-triazine Synonym
- Dideethylsimazine Synonym
- Desethyldesisopropylatrazine Synonym
- Chloroammeline Synonym
- 2-Chloro-4,6-bis(amino)-1,3,5-triazine Synonym
- NSC 680830 Synonym
- NSC 7965 Synonym
- Deisopropyldeethyl atrazine Synonym
- 2,4-Diamino-6-chlorotriazine Synonym
- DACT Synonym
- Didealkylatrazine Synonym
- AtraMod Synonym
- 2-Chloro-1,3,5-triazine-4,6-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.55 g/mol | CAS Common Chemistry |
| 145.55300000000003 g/mol | RDKit | |
| 145.553 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N=C(N1)N)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FVFVNNKYKYZTJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >330 °C | CAS Common Chemistry |
| Name | 1,3,5-Triazine-2,4-diamine, 6-chloro- | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.16999999999999 Ų | RDKit |
| 92.17 Ų | RDKit | |
| LogP | -0.6498600000000003 | RDKit |
| -0.6499 | RDKit | |
| Molar Refractivity | 29.65780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.015522808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 145.55 g/mol. Edit any field — others recompute live.
