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Tribenuron
CAS: 101200-48-0 | C15H17N5O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101200-48-0
Molecular Formula:
C15H17N5O6S
Molecular Mass:
395.40 g/mol
Names and Synonyms:
Tribenuron
Benzoic acid, 2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)methylamino]carbonyl]amino]sulfonyl]-, methyl ester
DPX-L 5300
L 5300
Express 75DF
Express
Sulfmethmeton-methyl
Tribenuron methyl ester
Cameo
Cameo (pesticide)
Tribenuron-methyl
Express 50T
HCHA 92HE
Express (pesticide)
Granstar
Pointer
YiLi
Agrostar
Granstar 75DF
Quantum (plant growth regulator)
Quantum
Granstar Pro
Granstar 75WG
Helm-Tribi 75WG
Korida 75 VDG
Pointer 723WG
Tribun
DuPont Express with TotalSol
Express SG
Metometuron
Identifiers:
SMILES:
COC(=O)c1ccccc1S(=O)(=O)N=C(O)N(C)c1nc(C)nc(OC)n1
InChI:
InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)
Key Properties
Melting Point
141 °C
CAS Common Chemistry
Density
1.50 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 | 395.40 g/mol | CAS Common Chemistry |
| 395.39700000000016 g/mol | RDKit | |
| 395.0899542640001 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tribenuron | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1S(=O)(=O)NC(=O)N(C2=NC(=NC(=N2)C)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) | CAS Common Chemistry |
| InChI Key | InChIKey=VLCQZHSMCYCDJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141 °C | CAS Common Chemistry |
| Name | Tribenuron-methyl | CAS Common Chemistry |
| Tribenuron | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 144.17000000000002 Ų | RDKit |
| LogP | 0.7143199999999998 | RDKit |
| Molar Refractivity | 94.55010000000004 | RDKit |
