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Molecule
Fomesafen
CAS: 72178-02-0 · C15H10ClF3N2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72178-02-0
- Molecular Formula
- C15H10ClF3N2O6S
- Molecular Mass
- 438.77 g/mol
Identifiers
CAS Registry Number
72178-02-0
SMILES
CS(=O)(=O)N=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChI Key
BGZZWXTVIYUUEY-UHFFFAOYSA-N
InChI
InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)
Names and Synonyms
- Fomesafen Synonym
- Benzamide, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(methylsulfonyl)-2-nitro- Synonym
- 5-[2-Chloro-4-(trifluoromethyl)phenoxy]-N-(methylsulfonyl)-2-nitrobenzamide Synonym
- Fomesafen Synonym
- Flex Synonym
- N-Methanesulfonyl-5-[(2-chloro-α,α,α-trifluoro-4-tolyl)oxy]-2-nitrobenzamide Synonym
- Reflex Synonym
- Flexstar Synonym
- PP021 Synonym
- Reflex (herbicide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.77 g/mol | CAS Common Chemistry |
| 438.76700000000005 g/mol | RDKit | |
| 438.767 g/mol | RDKit | |
| 438.757 g/mol | chempirical lib | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.28 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fomesafen | CAS Common Chemistry |
| Canonical SMILES | O=C(NS(=O)(=O)C)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=BGZZWXTVIYUUEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C | CAS Common Chemistry |
| Name | Fomesafen | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.10000000000002 Ų | RDKit |
| 119.1 Ų | RDKit | |
| LogP | 4.323500000000003 | RDKit |
| 4.3235 | RDKit | |
| Molar Refractivity | 93.63400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 437.99001938 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
External Resources
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MW = 438.77 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
