2-Chloronicotinoyl chloride
N,N-dimethyl-N'-(2-(4-chlorophenyl)phenyl)urea
boscalid
Conditions | Yield |
---|---|
Stage #1: N,N-dimethyl-N'-(2-(4-chlorophenyl)phenyl)urea In 1,4-dioxane; water for 20h; Alkaline conditions; Reflux; Stage #2: 2-Chloronicotinoyl chloride With triethylamine In tetrahydrofuran at 20℃; for 2h; Sealed tube; | 98% |
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In water at 20 - 45℃; for 16h; Reagent/catalyst; | 97% |
In isopropyl alcohol at 40 - 65℃; for 4h; Solvent; Temperature; | 95% |
With potassium carbonate In dichloromethane at 20℃; for 1h; Reagent/catalyst; | 95.04% |
2-Chloronicotinoyl chloride
boscalid
Conditions | Yield |
---|---|
Stage #1: 4'-chloro-2-acetamidobiphenyl hydrochloride With sodium carbonate; triethylamine In dichloromethane at 35℃; for 0.5h; Stage #2: 2-Chloronicotinoyl chloride In dichloromethane for 8h; Solvent; | 96.3% |
With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 3h; | 92.1% |
Conditions | Yield |
---|---|
With potassium carbonate In water; toluene at 90℃; for 2h; Suzuki-Miyaura Coupling; chemoselective reaction; | 92% |
Conditions | Yield |
---|---|
With phosphorus trichloride In acetonitrile at 150℃; for 0.166667h; Microwave irradiation; | 87% |
With fluorosulfonyl fluoride; N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; for 5h; | 87% |
With dmap; dicyclohexyl-carbodiimide In dichloromethane for 16h; | 65% |
4-Chlorophenylboronic acid
2-chloro-N-(2-chlorophenyl)pyridine-3-formamide
boscalid
Conditions | Yield |
---|---|
With 2-dicyclohexylphosphino-2′,6′-dimethoxybiphenyl; palladium diacetate; potassium carbonate In N,N-dimethyl acetamide; water at 130℃; Temperature; Suzuki Coupling; | 83.79% |
tert-butyl {4'-chloro-6-[(2-chloropyridine-3-carbonyl)amino]biphen-3-yl}carbamate
A
boscalid
B
N-(5-amino-4'-chlorobiphen-2-yl)-2-chloronicotinamide
Conditions | Yield |
---|---|
Stage #1: tert-butyl {4'-chloro-6-[(2-chloropyridine-3-carbonyl)amino]biphen-3-yl}carbamate With hydrogenchloride In methanol; water; isopropyl alcohol at 50℃; for 1.5h; Stage #2: With sodium nitrite In methanol; water; isopropyl alcohol at 0 - 20℃; for 1h; Stage #3: With isopropyl alcohol In methanol; water at 70℃; for 0.25h; | A 82% B 6% |
tert-butyl {4'-chloro-6-[(2-chloropyridine-3-carbonyl)amino]biphen-3-yl}carbamate
boscalid
Conditions | Yield |
---|---|
Stage #1: tert-butyl {4'-chloro-6-[(2-chloropyridine-3-carbonyl)amino]biphen-3-yl}carbamate With hydrogenchloride In methanol; water; isopropyl alcohol at 50℃; for 1.5h; Stage #2: With sodium nitrite In methanol; water; isopropyl alcohol at 0 - 70℃; for 1.25h; | 82% |
boscalid
Conditions | Yield |
---|---|
In toluene at 80℃; for 5h; | 79% |
2-chloronicotinic acid
boscalid
Conditions | Yield |
---|---|
With iron(III)-acetylacetonate; oxygen In iso-butanol for 24h; Microwave irradiation; | 74% |
3‐difluoromethyl‐1‐methylpyrazole-4-carbonyl chloride
2-(4-chlorophenyl)aniline
boscalid
Conditions | Yield |
---|---|
In toluene; xylene at 10 - 95℃; under 150.015 Torr; | 73% |
boscalid
Conditions | Yield |
---|---|
With trichlorophosphate at 100℃; for 11h; | 60% |
p-chlorobenzenediazonium tetrafluoroborate
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: hydrogenchloride; titanium(III) chloride / water / 20 °C 1.2: 0.42 h 2.1: dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere 3.1: triethylamine / dichloromethane / 0 - 20 °C / Reflux 4.1: hydrogenchloride / isopropyl alcohol; water; methanol / 1.5 h / 50 °C 4.2: 1.25 h / 0 - 70 °C View Scheme |
4-chloro-aniline
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: hydrogenchloride; sodium nitrite / water / 0.42 h / 0 °C / Inert atmosphere 1.2: 0.27 h 2.1: dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere 3.1: triethylamine / dichloromethane / 0 - 20 °C / Reflux 4.1: hydrogenchloride / isopropyl alcohol; water; methanol / 1.5 h / 50 °C 4.2: 1.25 h / 0 - 70 °C View Scheme | |
Multi-step reaction with 3 steps 1.1: tert.-butylnitrite; fluoroboric acid / ethanol; water / 1 h / 0 °C 1.2: 18 h / 20 °C / Inert atmosphere; Irradiation 2.1: Aliquat 336; hydrogen bromide / water; octane / 12 h / 130 °C / Inert atmosphere 3.1: dmap; triethylamine / dichloromethane / 13 h / 0 - 20 °C View Scheme |
1,4-phenylenediamine
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: hydrogenchloride; titanium(III) chloride / water / 20 °C 1.2: 0.42 h 2.1: dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere 3.1: triethylamine / dichloromethane / 0 - 20 °C / Reflux 4.1: hydrogenchloride / isopropyl alcohol; water; methanol / 1.5 h / 50 °C 4.2: 1.25 h / 0 - 70 °C View Scheme | |
Multi-step reaction with 4 steps 1.1: hydrogenchloride; sodium nitrite / water / 0.42 h / 0 °C / Inert atmosphere 1.2: 0.27 h 2.1: dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere 3.1: triethylamine / dichloromethane / 0 - 20 °C / Reflux 4.1: hydrogenchloride / isopropyl alcohol; water; methanol / 1.5 h / 50 °C 4.2: 1.25 h / 0 - 70 °C View Scheme |
p-chlorobenzenediazonium chloride
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: hydrogenchloride; titanium(III) chloride / water 1.2: 13 h / 25 °C / Inert atmosphere 1.3: pH 5.5 2.1: hydrogenchloride; sodium nitrite / water / 0.42 h / 0 °C / Inert atmosphere 2.2: 0.27 h 3.1: dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere 4.1: triethylamine / dichloromethane / 0 - 20 °C / Reflux 5.1: hydrogenchloride / isopropyl alcohol; water; methanol / 1.5 h / 50 °C 5.2: 1.25 h / 0 - 70 °C View Scheme |
4-(4'-chlorophenyl)-1,4-phenylenediamine
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere 2.1: triethylamine / dichloromethane / 0 - 20 °C / Reflux 3.1: hydrogenchloride / isopropyl alcohol; water; methanol / 1.5 h / 50 °C 3.2: 1.25 h / 0 - 70 °C View Scheme |
4′-chloro-1,1′-biphenyl-2yl-carbonitrile
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: aluminum (III) chloride / 0.67 h / 140 °C / Sealed tube 2: toluene / 5 h / 80 °C View Scheme |
o-cyanobromobenzene
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: diisopropylamine; palladium diacetate / water / 0.33 h / 100 °C 2: aluminum (III) chloride / 0.67 h / 140 °C / Sealed tube 3: toluene / 5 h / 80 °C View Scheme |
4-Chlorophenylboronic acid
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: diisopropylamine; palladium diacetate / water / 0.33 h / 100 °C 2: aluminum (III) chloride / 0.67 h / 140 °C / Sealed tube 3: toluene / 5 h / 80 °C View Scheme | |
Multi-step reaction with 3 steps 1: tert.-butylnitrite; methoxybenzene / methanol / 24 h / 25 °C 2: hydrogen / 40 °C 3: triethylamine / dichloromethane / 12 h / 25 °C View Scheme | |
Multi-step reaction with 3 steps 1: tetrabutylammomium bromide; potassium phosphate tribasic heptahydrate; 10 wt% Pd(OH)2 on carbon / N,N-dimethyl-formamide / 11 h / 125 °C 2: hydrogenchloride / tetrahydrofuran; water / 24 h / Reflux 3: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 0 - 20 °C View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: potassium tert-butylate; potassium carbonate / N,N-dimethyl-formamide / 13 h / 80 °C 2: trichlorophosphate / 11 h / 100 °C View Scheme |
4'-chloro-2-nitrobiphenyl
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: hydrogen / 40 °C 2: triethylamine / dichloromethane / 12 h / 25 °C View Scheme | |
Multi-step reaction with 2 steps 1: iron; ammonium chloride / ethanol; water / 1 h / 85 °C / Inert atmosphere; Sealed tube 2: triethylamine / tetrahydrofuran / 1 h / 23 °C / Inert atmosphere; Sealed tube View Scheme |
2-nitro-aniline
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: tert.-butylnitrite; methoxybenzene / methanol / 24 h / 25 °C 2: hydrogen / 40 °C 3: triethylamine / dichloromethane / 12 h / 25 °C View Scheme | |
Multi-step reaction with 4 steps 1.1: hydrogenchloride; sodium nitrite / water / 0.5 h / 0 °C 1.2: 0.5 h / Cooling with ice 2.1: palladium diacetate; BF3O(CH2CH2)2O / 1,4-dioxane / 12 h / 20 °C 3.1: potassium carbonate; iron(III) chloride; pyrographite; hydrazine hydrate / water; methanol / 2 h / 85 °C 4.1: triethylamine / tetrahydrofuran / 1 h / 25 °C View Scheme |
fenuron
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: tetrakis(acetonitrile)palladium(II) bis(tetrafluoroborate); p-benzoquinone / ethyl acetate / 20 h / 20 °C / Sealed tube 2.1: water; 1,4-dioxane / 20 h / Alkaline conditions; Reflux 2.2: 2 h / 20 °C / Sealed tube View Scheme |
aniline
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: dmap; pyridine / dichloromethane / 20 °C / Sealed tube 2.1: tetrakis(acetonitrile)palladium(II) bis(tetrafluoroborate); p-benzoquinone / ethyl acetate / 20 h / 20 °C / Sealed tube 3.1: water; 1,4-dioxane / 20 h / Alkaline conditions; Reflux 3.2: 2 h / 20 °C / Sealed tube View Scheme | |
Multi-step reaction with 4 steps 1.1: tetra-(n-butyl)ammonium iodide; sodium hydroxide / water; dichloromethane / 0.17 h / 0 °C 2.1: tert.-butylnitrite; fluoroboric acid / ethanol; water / 1 h / 0 °C 2.2: 18 h / 20 °C / Inert atmosphere; Irradiation 3.1: Aliquat 336; hydrogen bromide / water; octane / 12 h / 130 °C / Inert atmosphere 4.1: dmap; triethylamine / dichloromethane / 13 h / 0 - 20 °C View Scheme |
2-(4-chlorophenyl)aniline
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: copper(l) iodide / 2-methyltetrahydrofuran / 20 h / 75 °C / Microwave irradiation; Molecular sieve 2: oxygen; iron(III)-acetylacetonate / iso-butanol / 24 h / Microwave irradiation View Scheme |
N-acetyl-2-bromoaniline
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: tetrabutylammomium bromide; potassium phosphate tribasic heptahydrate; 10 wt% Pd(OH)2 on carbon / N,N-dimethyl-formamide / 11 h / 125 °C 2: hydrogenchloride / tetrahydrofuran; water / 24 h / Reflux 3: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 0 - 20 °C View Scheme |
N-pivaloylaniline
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: tert.-butylnitrite; fluoroboric acid / ethanol; water / 1 h / 0 °C 1.2: 18 h / 20 °C / Inert atmosphere; Irradiation 2.1: Aliquat 336; hydrogen bromide / water; octane / 12 h / 130 °C / Inert atmosphere 3.1: dmap; triethylamine / dichloromethane / 13 h / 0 - 20 °C View Scheme |
boscalid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: Aliquat 336; hydrogen bromide / water; octane / 12 h / 130 °C / Inert atmosphere 2: dmap; triethylamine / dichloromethane / 13 h / 0 - 20 °C View Scheme |
boscalid
tetrafluoroboric acid diethyl ether
Conditions | Yield |
---|---|
With 2,3,7,8-tetrafluorothianthrene; trifluoroacetic anhydride In acetonitrile at 0 - 25℃; regioselective reaction; | 95% |
boscalid
tetrafluoroboric acid diethyl ether
sodium tetrafluoroborate
Conditions | Yield |
---|---|
Stage #1: boscalid; tetrafluoroboric acid diethyl ether; 2,3,7,8-tetrafluorothianthrene-S-oxide With trifluoroacetic anhydride In acetonitrile at 0 - 25℃; for 4h; Sealed tube; Stage #2: sodium tetrafluoroborate In dichloromethane; water | 95% |
boscalid
11-bromoundecanoic acid
Conditions | Yield |
---|---|
Stage #1: 11-bromoundecanoic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane for 0.25h; Stage #2: boscalid In dichloromethane for 4h; | 93% |
boscalid
S-tert-butyl O-ethyl carbonodithioate
Conditions | Yield |
---|---|
With dilauryl peroxide; camphor-10-sulfonic acid In 1,2-dichloro-ethane at 85℃; for 1h; Sealed tube; | 81% |
Conditions | Yield |
---|---|
With 2,6-dimethylpyridine; [2,2]bipyridinyl; nickel(II) bromide dimethoxyethane at 30℃; for 48h; Inert atmosphere; Irradiation; regioselective reaction; | 61% |
Conditions | Yield |
---|---|
With copper(l) iodide; tris(triphenylphosphine)ruthenium(II) chloride; potassium deuterohydroxide; water-d2; zinc In 1,4-dioxane at 80℃; for 16h; Inert atmosphere; Schlenk technique; chemoselective reaction; | A 54% B 35% |
Conditions | Yield |
---|---|
With copper(l) iodide; tris(triphenylphosphine)ruthenium(II) chloride; water-d2; zinc In 1,4-dioxane at 80℃; for 16h; Inert atmosphere; Schlenk technique; chemoselective reaction; | A 50% B 40% |
boscalid
Conditions | Yield |
---|---|
With dilauryl peroxide; camphor-10-sulfonic acid In 1,2-dichloro-ethane at 85℃; for 1h; Sealed tube; | 45% |
Conditions | Yield |
---|---|
In ethanol for 0.166667h; |
The CAS register number of Boscalid is 188425-85-6. It also can be called as 23-Pyridinecarboxamide, 2-chloro-N-(4'-chloro(1,1'-biphenyl)-2-yl)- and the systematic name about this chemical is 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide.
Physical properties about Boscalid are: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.298; (4)ACD/LogD (pH 7.4): 4.298; (5)ACD/BCF (pH 5.5): 1088.03; (6)ACD/BCF (pH 7.4): 1087.29; (7)ACD/KOC (pH 5.5): 5190.7; (8)ACD/KOC (pH 7.4): 5187.17; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 41.99Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 93.302 cm3; (15)Molar Volume: 250.714 cm3; (16)Surface Tension: 56.096 dyne/cm; (17)Density: 1.369 g/cm3; (18)Flash Point: 224.578 °C; (19)Enthalpy of Vaporization: 70.612 kJ/mol; (20)Boiling Point: 447.728 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is a highly flammable and irritating to skin. Danger of serious damage to health by prolonged exposure and harmful by inhalation. It is possible risk of harm to the unborn child. Harmful: may cause lung damage if swallowed. Vapours may cause drowsiness and dizziness. People must wear suitable protective clothing and gloves. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.
People can use the following data to convert to the molecule structure.
1.SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
2.InChI: InChI=1/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
3.InChIKey: WYEMLYFITZORAB-UHFFFAOYAF
4.Std. InChI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
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