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Simazine
CAS: 122-34-9 | C7H12ClN5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
122-34-9
Molecular Formula:
C7H12ClN5
Molecular Mass:
201.66 g/mol
Names and Synonyms:
Simazine
1,3,5-Triazine-2,4-diamine, 6-chloro-N2,N4-diethyl-
s-Triazine, 2-chloro-4,6-bis(ethylamino)-
1,3,5-Triazine-2,4-diamine, 6-chloro-N,N′-diethyl-
6-Chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine
W 6658
G 27692
Geigy 27692
Aktinit S
2,4-Bis(ethylamino)-6-chloro-s-triazine
CDT
CET
2-Chloro-4,6-bis(ethylamino)-s-triazine
Herboxy
Hungazin DT
Simazin
Simazine
H 1803
Simazine 80W
Triazine A 384
2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine
Herbex (pesticide)
Tafazine 50W
Premazine
Radocon
Tafazine
Gesatop
Herbazin 50
Simazine 50
Herbazin
Radokor
Princep
Bitemol S 50
CAT (pesticide)
Taphazine
Aquazine
Symazine
CAT
Gesatop 50
Herbex
Yrodazin
Simanex
4,6-Bis(ethylamino)-2-chlorotriazine
2-Chloro-4,6-bis(ethylamino)-sym-triazine
Herbatoxol S
Simatsin-neste
Gesatop D
Azotop
Batazina FLO
Simazin S 50
Simatox
2,4-Di(ethylamino)-6-chloro-1,3,5-triazine
NSC 25999
2-Chloro-4,6-di(ethylamino)triazine
6-Chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine
Sim-Trol 4L
Identifiers:
SMILES:
CCN=c1nc(Cl)[nH]c(=NCC)[nH]1
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)
Key Properties
Melting Point
225-227 °C (decomp)
CAS Common Chemistry
Density
1.33 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.66 g/mol | CAS Common Chemistry |
| 201.661 g/mol | RDKit | |
| 201.07812306399998 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 @ Temp: 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 |
| Molar Refractivity | 50.15640000000002 | RDKit |
