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Molecule
Primisulfuron-Methyl
CAS: 86209-51-0 · C15H12F4N4O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86209-51-0
- Molecular Formula
- C15H12F4N4O7S
- Molecular Mass
- 468.34 g/mol
Identifiers
CAS Registry Number
86209-51-0
SMILES
COC(=O)c1ccccc1S(=O)(=O)NC(O)=Nc1nc(OC(F)F)cc(OC(F)F)n1
InChI Key
ZTYVMAQSHCZXLF-UHFFFAOYSA-N
InChI
InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25)
Names and Synonyms
- Primisulfuron-Methyl Common Name
- Benzoic acid, 2-[[[[[4,6-bis(difluoromethoxy)-2-pyrimidinyl]amino]carbonyl]amino]sulfonyl]-, methyl ester Synonym
- CGA 136872 Synonym
- Primisulfuron-methyl Synonym
- Tell Synonym
- Beacon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.34 g/mol | CAS Common Chemistry |
| 468.34100000000007 g/mol | RDKit | |
| 468.341 g/mol | RDKit | |
| 468.334 g/mol | chempirical lib | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.61 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1S(=O)(=O)NC(=O)NC2=NC(OC(F)F)=CC(=N2)OC(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25) | CAS Common Chemistry |
| InChI Key | InChIKey=ZTYVMAQSHCZXLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194.8-197.4 °C (decomp) | CAS Common Chemistry |
| Name | Primisulfuron-methyl | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.3 Ų | RDKit |
| LogP | 1.9899999999999998 | RDKit |
| 1.99 | RDKit | |
| Molar Refractivity | 93.12280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 468.036282604 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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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.
External Resources
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MW = 468.34 g/mol; density = 1.610 g/mL. Edit any field — others recompute live.
