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Molecule
Triflumuron
CAS: 64628-44-0 · C15H10ClF3N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64628-44-0
- Molecular Formula
- C15H10ClF3N2O3
- Molecular Mass
- 358.70 g/mol
Identifiers
CAS Registry Number
64628-44-0
SMILES
O=C(N=C(O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1
InChI Key
XAIPTRIXGHTTNT-UHFFFAOYSA-N
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)
Names and Synonyms
- Triflumuron Synonym
- Benzamide, 2-chloro-N-[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]- Synonym
- 2-Chloro-N-[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]benzamide Synonym
- BAY-SIR 8514 Synonym
- SIR 8514 Synonym
- N-(2-Chlorobenzoyl)-N′-[4-(trifluoromethoxy)phenyl]urea Synonym
- Trifluron Synonym
- BAY-Vi 7533 Synonym
- Alsystin Synonym
- Triflumuron Synonym
- Alsystine Synonym
- OMS 2015 Synonym
- Starycide Synonym
- Baycidal Synonym
- 1-(2-Chlorobenzoyl)-3-[4-(trifluoromethoxy)phenyl]urea Synonym
- Baytsidal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.70 g/mol | CAS Common Chemistry |
| 358.703 g/mol | RDKit | |
| 358.7 g/mol | chempirical lib | |
| 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 |
| 4.7753 | RDKit | |
| Molar Refractivity | 82.76150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 358.03320451999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 358.70 g/mol. Edit any field — others recompute live.
