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Fludioxonil

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Name

Fludioxonil

EINECS N/A
CAS No. 131341-86-1 Density 1.55 g/cm3
PSA 58.04000 LogP 2.87488
Solubility 1.8 mg l-1 in water at 25 °C Melting Point 199.4°
Formula C12H6F2N2O2 Boiling Point 420.4 °C at 760 mmHg
Molecular Weight 248.189 Flash Point 208 °C
Transport Information UN 3077 Appearance N/A
Safety 60-61 Risk Codes 50/53
Molecular Structure Molecular Structure of 131341-86-1 (Fludioxonil) Hazard Symbols DangerousN
Synonyms

Beret Gold;CGA 173506;Celeste;4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;

Article Data 7

Fludioxonil Synthetic route

38622-91-2, 36635-61-7

[(p-methylphenyl)sulfonylmethyl]isonitrile

C11H6F2N2O3

131341-86-1

Fludioxonil

Conditions
ConditionsYield
With potassium hydroxide In methanol at 5 - 10℃; for 5h; pH=10 - 12; Solvent; Reagent/catalyst;95%
38622-91-2, 36635-61-7

[(p-methylphenyl)sulfonylmethyl]isonitrile

ethyl 2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)acrylate

131341-86-1

Fludioxonil

Conditions
ConditionsYield
With potassium hydroxide In methanol at 5 - 10℃; for 1.5h; pH=10 - 14; Reagent/catalyst; pH-value; Solvent; Time;95%
With sodium hydroxide In methanol; dichloromethane at 12 - 25℃; for 11h; Solvent; Temperature;54%
38622-91-2, 36635-61-7

[(p-methylphenyl)sulfonylmethyl]isonitrile

C12H8F2N2O3

131341-86-1

Fludioxonil

Conditions
ConditionsYield
With potassium hydroxide In methanol at 5 - 10℃; for 4h; pH=10 - 12; Time; Temperature; Solvent; pH-value;94.7%
119895-68-0

2,2-difluoro-1,3-benzodioxol-4-yl-carbaldehyde

105-34-0

methyl 2-cyanoacetate

131341-86-1

Fludioxonil

Conditions
ConditionsYield
Stage #1: 2,2-difluoro-1,3-benzodioxol-4-yl-carbaldehyde; methyl 2-cyanoacetate With triethylamine In methanol at 20℃; for 7h; pH=9.5;
Stage #2: With [(p-methylphenyl)sulfonylmethyl]isonitrile; potassium hydroxide In methanol at 0 - 10℃; for 3h; pH-value; Reagent/catalyst; Temperature;
91.2%
2,2-difluorobenzo-2,3-dioxole

2,2-difluorobenzo-2,3-dioxole

38622-91-2, 36635-61-7

[(p-methylphenyl)sulfonylmethyl]isonitrile

94-05-3

2-cyano-3-ethoxyacrylic acid ethyl ester

131341-86-1

Fludioxonil

Conditions
ConditionsYield
With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran; water; toluene
38622-91-2, 36635-61-7

[(p-methylphenyl)sulfonylmethyl]isonitrile

131341-86-1

Fludioxonil

Conditions
ConditionsYield
With sodium chloride; potassium tert-butylate In tetrahydrofuran
119895-68-0

2,2-difluoro-1,3-benzodioxol-4-yl-carbaldehyde

131341-86-1

Fludioxonil

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 5 h / 3 °C
2: potassium hydroxide / methanol / 4 h / 5 - 10 °C / pH 10 - 12
View Scheme
824-79-3

sodium 4-methylbenzenesulfinate

131341-86-1

Fludioxonil

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: sodium hydroxide / 4 h / 60 - 100 °C
2: trichlorophosphate / dichloromethane / 5 h / -5 - 0 °C
3: sodium hydroxide / dichloromethane; methanol / 11 h / 12 - 25 °C
View Scheme
131341-86-1

Fludioxonil

C12H7F2NO3

Conditions
ConditionsYield
With diisobutylaluminium hydride In diethyl ether92%
65868-63-5

tert-butyl 6-bromohexanoate

131341-86-1

Fludioxonil

C22H24F2N2O4

Conditions
ConditionsYield
Stage #1: Fludioxonil With sodium hydride In N,N-dimethyl-formamide
Stage #2: tert-butyl 6-bromohexanoate With sodium iodide In N,N-dimethyl-formamide
80%

Fludioxonil Chemical Properties

Product Name: Fludioxonil (CAS NO.131341-86-1)

Molecular Formula: C12H6F2N2O2
Molecular Weight: 248.18g/mol
Mol File: 131341-86-1.mol
Boiling point: 420.4 °C at 760 mmHg
Storage Temperature: 0-6°C
Flash Point: 208 °C
Density: 1.55 g/cm3
Surface Tension: 62.2 dyne/cm
Enthalpy of Vaporization: 67.42 kJ/mol
Vapour Pressure: 2.83E-07 mmHg at 25°C
XLogP3-AA: 2.6
H-Bond Donor: 1
H-Bond Acceptor: 5
Structure Descriptors of Fludioxonil (CAS NO.131341-86-1):
  IUPAC Name: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
  Canonical SMILES: C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#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 
  InChIKey: MUJOIMFVNIBMKC-UHFFFAOYSA-N
Product Categories: PyrolesBuilding Blocks; Alpha sort; E-GAlphabetic; F; FA - FLPesticides; Fungicides; Heterocyclic Building Blocks; Pesticides&Metabolites; Thiazoles  

Fludioxonil Safety Profile

Safety Information of Fludioxonil (CAS NO.131341-86-1):
Hazard Codes: NDangerous
Risk Statements: 50/53  
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 60-61
S60:This material and its container must be disposed of as hazardous waste. 
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: 3077
HazardClass: 9
PackingGroup: III 

Fludioxonil Specification

 Fludioxonil , its CAS NO. is 131341-86-1, the synonyms are 4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-
carbonitrile ; 1H-Pyrrole-3-carbonitrile, 4-(2,2-difluoro-1,3-benzodioxol-4-yl)- . 

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