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Molecule
Fludioxonil
CAS: 131341-86-1 · C12H6F2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 131341-86-1
- Molecular Formula
- C12H6F2N2O2
- Molecular Mass
- 248.19 g/mol
Identifiers
CAS Registry Number
131341-86-1
SMILES
N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2
InChI Key
MUJOIMFVNIBMKC-UHFFFAOYSA-N
InChI
InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H
Names and Synonyms
- Fludioxonil Common Name
- 1H-Pyrrole-3-carbonitrile, 4-(2,2-difluoro-1,3-benzodioxol-4-yl)- Synonym
- 4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile Synonym
- CGA 173506 Synonym
- Maxim Synonym
- Fludioxonil Synonym
- Celeste Synonym
- Beret Gold Synonym
- Savior Synonym
- Maxim (pesticide) Synonym
- Scholar Synonym
- Geoxe Synonym
- Saphire Synonym
- Maxim PSP Synonym
- Seibia Synonym
- Maxim 4FS Synonym
- Spirato 480 FS Synonym
- Spirato Synonym
- Maxin XL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.19 g/mol | CAS Common Chemistry |
| 248.18799999999993 g/mol | RDKit | |
| 248.188 g/mol | RDKit | |
| 249.196 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fludioxonil | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CNC=C1C=2C=CC=C3OC(F)(F)OC32 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H | CAS Common Chemistry |
| InChI Key | InChIKey=MUJOIMFVNIBMKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199.8 °C | CAS Common Chemistry |
| Name | Fludioxonil | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.040000000000006 Ų | RDKit |
| 58.04 Ų | RDKit | |
| LogP | 2.87488 | RDKit |
| 2.8749 | RDKit | |
| Molar Refractivity | 57.14670000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 248.039733872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 248.19 g/mol. Edit any field — others recompute live.
