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CAT
CAS: 122-34-9 | C7H12ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-34-9
Molecular Formula:
C7H12ClN5
Molecular Weight:
201.661 g/mol
Names and Synonyms:
CAT
Synonym
Symazine
Synonym
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
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
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 201.66 g/mol | Legacy Database |
| density | 1.33 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Simazine None | Legacy Database |
| cas-canonical-smile | ClC=1N=C(N=C(N1)NCC)NCC None | Legacy Database |
| cas-density | 1.33 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-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) None | Legacy Database |
| cas-inchi-key | InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 225-227 °C (decomp) None | Legacy Database |
| cas-name | Simazine None | Legacy Database |
| wikipedia-name | Simazine None | Legacy Database |
| LogP | 0.23239999999999977 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 201.661 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 201.07812306399998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 13 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.19 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 50.15640000000002 | RDKit |