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Triflumuron
CAS: 64628-44-0 | C15H10ClF3N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64628-44-0
Molecular Formula:
C15H10ClF3N2O3
Molecular Mass:
358.70 g/mol
Names and Synonyms:
Triflumuron
Benzamide, 2-chloro-N-[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]-
2-Chloro-N-[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]benzamide
BAY-SIR 8514
SIR 8514
N-(2-Chlorobenzoyl)-N′-[4-(trifluoromethoxy)phenyl]urea
Trifluron
BAY-Vi 7533
Alsystin
Triflumuron
Alsystine
OMS 2015
Starycide
Baycidal
1-(2-Chlorobenzoyl)-3-[4-(trifluoromethoxy)phenyl]urea
Baytsidal
Identifiers:
SMILES:
O=C(N=C(O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)
Key Properties
Melting Point
195 °C
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 | 358.70 g/mol | CAS Common Chemistry |
| 358.703 g/mol | RDKit | |
| 358.03320451999997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triflumuron | CAS Common Chemistry |
| Canonical SMILES | O=C(NC(=O)C=1C=CC=CC1Cl)NC2=CC=C(OC(F)(F)F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=XAIPTRIXGHTTNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C | CAS Common Chemistry |
| Name | Triflumuron | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.92 Ų | RDKit |
| LogP | 4.775300000000001 | RDKit |
| Molar Refractivity | 82.76150000000003 | RDKit |
