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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
Names and Synonyms:
Fludioxonil
1H-Pyrrole-3-carbonitrile, 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-
4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
CGA 173506
Maxim
Fludioxonil
Celeste
Beret Gold
Savior
Maxim (pesticide)
Scholar
Geoxe
Saphire
Maxim PSP
Seibia
Maxim 4FS
Spirato 480 FS
Spirato
Maxin XL
Identifiers:
SMILES:
N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2
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
Key Properties
Melting Point
199.8 °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 | 248.19 g/mol | CAS Common Chemistry |
| 248.18799999999993 g/mol | RDKit | |
| 248.039733872 g/mol | RDKit | |
| 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 |
| LogP | 2.87488 | RDKit |
| Molar Refractivity | 57.14670000000002 | RDKit |
