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Molecule
Simazine
CAS: 122-34-9 · C7H12ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-34-9
- Molecular Formula
- C7H12ClN5
- Molecular Mass
- 201.66 g/mol
Identifiers
CAS Registry Number
122-34-9
SMILES
CCN=c1nc(Cl)[nH]c(=NCC)[nH]1
InChI Key
ODCWYMIRDDJXKW-UHFFFAOYSA-N
InChI
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
Names and Synonyms
- Simazine Synonym
- 1,3,5-Triazine-2,4-diamine, 6-chloro-N2,N4-diethyl- Synonym
- s-Triazine, 2-chloro-4,6-bis(ethylamino)- Synonym
- 1,3,5-Triazine-2,4-diamine, 6-chloro-N,N′-diethyl- Synonym
- 6-Chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine Synonym
- W 6658 Synonym
- G 27692 Synonym
- Geigy 27692 Synonym
- Aktinit S Synonym
- 2,4-Bis(ethylamino)-6-chloro-s-triazine Synonym
- CDT Synonym
- CET Synonym
- 2-Chloro-4,6-bis(ethylamino)-s-triazine Synonym
- Herboxy Synonym
- Hungazin DT Synonym
- Simazin Synonym
- Simazine Synonym
- H 1803 Synonym
- Simazine 80W Synonym
- Triazine A 384 Synonym
- 2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine Synonym
- Herbex (pesticide) Synonym
- Tafazine 50W Synonym
- Premazine Synonym
- Radocon Synonym
- Tafazine Synonym
- Gesatop Synonym
- Herbazin 50 Synonym
- Simazine 50 Synonym
- Herbazin Synonym
- Radokor Synonym
- Princep Synonym
- Bitemol S 50 Synonym
- CAT (pesticide) Synonym
- Taphazine Synonym
- Aquazine Synonym
- Symazine Synonym
- CAT Synonym
- Gesatop 50 Synonym
- Herbex Synonym
- Yrodazin Synonym
- Simanex Synonym
- 4,6-Bis(ethylamino)-2-chlorotriazine Synonym
- 2-Chloro-4,6-bis(ethylamino)-sym-triazine Synonym
- Herbatoxol S Synonym
- Simatsin-neste Synonym
- Gesatop D Synonym
- Azotop Synonym
- Batazina FLO Synonym
- Simazin S 50 Synonym
- Simatox Synonym
- 2,4-Di(ethylamino)-6-chloro-1,3,5-triazine Synonym
- NSC 25999 Synonym
- 2-Chloro-4,6-di(ethylamino)triazine Synonym
- 6-Chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine Synonym
- Sim-Trol 4L Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.66 g/mol | CAS Common Chemistry |
| 201.661 g/mol | RDKit | |
| 201.658 g/mol | chempirical lib | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Simazine | CAS Common Chemistry |
| Canonical SMILES | ClC=1N=C(N=C(N1)NCC)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-227 °C (decomp) | CAS Common Chemistry |
| Name | Simazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.19 Ų | RDKit |
| LogP | 0.23239999999999977 | RDKit |
| 0.2324 | RDKit | |
| Molar Refractivity | 50.15640000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 201.07812306399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 201.66 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
