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Name	Acetic acid,2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]-,ethyl ester	EINECS	N/A
CAS No.	129630-19-9	Density	1.5 g/cm³
PSA	80.26000	LogP	-0.85600
Solubility	N/A	Melting Point	125～130℃
Formula	C₁₅H₁₃Cl₂F₃N₂O₄	Boiling Point	445.4 °C at 760 mmHg
Molecular Weight	413.18	Flash Point	223.2 °C
Transport Information	N/A	Appearance	N/A
Safety	60-61	Risk Codes	50/53
Molecular Structure		Hazard Symbols	N
Synonyms	Pyraflufen;	Article Data	3

Acetic acid,2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]-,ethyl ester Synthetic route

: 64-17-5
ethanol

: 3-{4-chloro-2-fluoro-5-(N-methylcarbamoylmethoxy)phenyl}-5-difluoromethoxy-1-methylpyrazole

: 129630-19-9
1-methyl-3-[2-fluoro-4-chloro-5-(ethoxycarbonylmethoxy)phenyl]-4-chloro-5-difluoromethoxypyrazole

Conditions

Conditions	Yield
Stage #1: 3-{4-chloro-2-fluoro-5-(N-methylcarbamoylmethoxy)phenyl}-5-difluoromethoxy-1-methylpyrazole With sulfuryl dichloride; acetic acid In chlorobenzene at 40℃; for 1h; Stage #2: ethanol With sulfuric acid In chlorobenzene at 100℃; for 9h;	85.5%

: ethyl 3-(4-chloro-2-fluoro-5-(N-methylcarbamoylmethoxy)phenyl)acrylate

: 129630-19-9
1-methyl-3-[2-fluoro-4-chloro-5-(ethoxycarbonylmethoxy)phenyl]-4-chloro-5-difluoromethoxypyrazole

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: bromine / chlorobenzene / 1 h / 50 °C 2.1: chlorobenzene; methanol / 1 h / 40 °C 3.1: hydrogenchloride / ethanol; water / 2 h / 60 °C 3.2: 2 h / 60 - 80 °C 4.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C 5.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C 5.2: 9 h / 100 °C View Scheme
Multi-step reaction with 6 steps 1.1: bromine / chlorobenzene / 1 h / 50 °C 2.1: triethylamine / chlorobenzene / 1.5 h / 40 - 70 °C 3.1: methanol / 1 h / 40 °C 4.1: hydrogenchloride / ethanol; water / 2 h / 60 °C 4.2: 2 h / 60 - 80 °C 5.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C 6.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C 6.2: 9 h / 100 °C View Scheme

Yield

Multi-step reaction with 5 steps
1.1: bromine / chlorobenzene / 1 h / 50 °C
2.1: chlorobenzene; methanol / 1 h / 40 °C
3.1: hydrogenchloride / ethanol; water / 2 h / 60 °C
3.2: 2 h / 60 - 80 °C
4.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C
5.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C
5.2: 9 h / 100 °C
View Scheme

Multi-step reaction with 6 steps
1.1: bromine / chlorobenzene / 1 h / 50 °C
2.1: triethylamine / chlorobenzene / 1.5 h / 40 - 70 °C
3.1: methanol / 1 h / 40 °C
4.1: hydrogenchloride / ethanol; water / 2 h / 60 °C
4.2: 2 h / 60 - 80 °C
5.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C
6.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C
6.2: 9 h / 100 °C
View Scheme

: ethyl 2,3-dibromo-3-{4-chloro-2-fluoro-5-(N-methylcarbamoylmethoxy)phenyl}propionate

: 129630-19-9
1-methyl-3-[2-fluoro-4-chloro-5-(ethoxycarbonylmethoxy)phenyl]-4-chloro-5-difluoromethoxypyrazole

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: chlorobenzene; methanol / 1 h / 40 °C 2.1: hydrogenchloride / ethanol; water / 2 h / 60 °C 2.2: 2 h / 60 - 80 °C 3.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C 4.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C 4.2: 9 h / 100 °C View Scheme
Multi-step reaction with 5 steps 1.1: triethylamine / chlorobenzene / 1.5 h / 40 - 70 °C 2.1: methanol / 1 h / 40 °C 3.1: hydrogenchloride / ethanol; water / 2 h / 60 °C 3.2: 2 h / 60 - 80 °C 4.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C 5.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C 5.2: 9 h / 100 °C View Scheme

: ethyl 3-methoxy-3-{4-chloro-2-fluoro-5-(N-methylcarbamoylmethoxy)phenyl}acrylate

: 129630-19-9
1-methyl-3-[2-fluoro-4-chloro-5-(ethoxycarbonylmethoxy)phenyl]-4-chloro-5-difluoromethoxypyrazole

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: hydrogenchloride / ethanol; water / 2 h / 60 °C 1.2: 2 h / 60 - 80 °C 2.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C 3.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C 3.2: 9 h / 100 °C View Scheme

: ethyl 2-bromo-3-{4-chloro-2-fluoro-5-(N-methylcarbamoylmethoxy)phenyl}acrylate

: 129630-19-9
1-methyl-3-[2-fluoro-4-chloro-5-(ethoxycarbonylmethoxy)phenyl]-4-chloro-5-difluoromethoxypyrazole

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: methanol / 1 h / 40 °C 2.1: hydrogenchloride / ethanol; water / 2 h / 60 °C 2.2: 2 h / 60 - 80 °C 3.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C 4.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C 4.2: 9 h / 100 °C View Scheme

: 3-{4-chloro-2-fluoro-5-(N-methylcarbamoylmethoxy)phenyl}-1-methylpyrazol-5-ol

: 129630-19-9
1-methyl-3-[2-fluoro-4-chloro-5-(ethoxycarbonylmethoxy)phenyl]-4-chloro-5-difluoromethoxypyrazole

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C 2.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C 2.2: 9 h / 100 °C View Scheme

: 146447-08-7
5-bromo-2-chloro-4-fluorophenyl methyl carbonate

: 129630-19-9
1-methyl-3-[2-fluoro-4-chloro-5-(ethoxycarbonylmethoxy)phenyl]-4-chloro-5-difluoromethoxypyrazole

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1.1: sodium hydroxide / ethanol / 10 h / 20 °C 2.1: tetrabutylammomium bromide; palladium diacetate; sodium hydrogencarbonate / N,N-dimethyl-formamide / 4 h / 120 °C / Inert atmosphere 3.1: bromine / chlorobenzene / 1 h / 50 °C 4.1: chlorobenzene; methanol / 1 h / 40 °C 5.1: hydrogenchloride / ethanol; water / 2 h / 60 °C 5.2: 2 h / 60 - 80 °C 6.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C 7.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C 7.2: 9 h / 100 °C View Scheme
Multi-step reaction with 8 steps 1.1: sodium hydroxide / ethanol / 10 h / 20 °C 2.1: tetrabutylammomium bromide; palladium diacetate; sodium hydrogencarbonate / N,N-dimethyl-formamide / 4 h / 120 °C / Inert atmosphere 3.1: bromine / chlorobenzene / 1 h / 50 °C 4.1: triethylamine / chlorobenzene / 1.5 h / 40 - 70 °C 5.1: methanol / 1 h / 40 °C 6.1: hydrogenchloride / ethanol; water / 2 h / 60 °C 6.2: 2 h / 60 - 80 °C 7.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C 8.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C 8.2: 9 h / 100 °C View Scheme

Yield

Multi-step reaction with 7 steps
1.1: sodium hydroxide / ethanol / 10 h / 20 °C
2.1: tetrabutylammomium bromide; palladium diacetate; sodium hydrogencarbonate / N,N-dimethyl-formamide / 4 h / 120 °C / Inert atmosphere
3.1: bromine / chlorobenzene / 1 h / 50 °C
4.1: chlorobenzene; methanol / 1 h / 40 °C
5.1: hydrogenchloride / ethanol; water / 2 h / 60 °C
5.2: 2 h / 60 - 80 °C
6.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C
7.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C
7.2: 9 h / 100 °C
View Scheme

Multi-step reaction with 8 steps
1.1: sodium hydroxide / ethanol / 10 h / 20 °C
2.1: tetrabutylammomium bromide; palladium diacetate; sodium hydrogencarbonate / N,N-dimethyl-formamide / 4 h / 120 °C / Inert atmosphere
3.1: bromine / chlorobenzene / 1 h / 50 °C
4.1: triethylamine / chlorobenzene / 1.5 h / 40 - 70 °C
5.1: methanol / 1 h / 40 °C
6.1: hydrogenchloride / ethanol; water / 2 h / 60 °C
6.2: 2 h / 60 - 80 °C
7.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C
8.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C
8.2: 9 h / 100 °C
View Scheme

: N-methyl-(5-bromo-2-chloro-4-fluorophenoxy)acetic acid amide

: 129630-19-9
1-methyl-3-[2-fluoro-4-chloro-5-(ethoxycarbonylmethoxy)phenyl]-4-chloro-5-difluoromethoxypyrazole

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: tetrabutylammomium bromide; palladium diacetate; sodium hydrogencarbonate / N,N-dimethyl-formamide / 4 h / 120 °C / Inert atmosphere 2.1: bromine / chlorobenzene / 1 h / 50 °C 3.1: chlorobenzene; methanol / 1 h / 40 °C 4.1: hydrogenchloride / ethanol; water / 2 h / 60 °C 4.2: 2 h / 60 - 80 °C 5.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C 6.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C 6.2: 9 h / 100 °C View Scheme
Multi-step reaction with 7 steps 1.1: tetrabutylammomium bromide; palladium diacetate; sodium hydrogencarbonate / N,N-dimethyl-formamide / 4 h / 120 °C / Inert atmosphere 2.1: bromine / chlorobenzene / 1 h / 50 °C 3.1: triethylamine / chlorobenzene / 1.5 h / 40 - 70 °C 4.1: methanol / 1 h / 40 °C 5.1: hydrogenchloride / ethanol; water / 2 h / 60 °C 5.2: 2 h / 60 - 80 °C 6.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C 7.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C 7.2: 9 h / 100 °C View Scheme

Yield

Multi-step reaction with 6 steps
1.1: tetrabutylammomium bromide; palladium diacetate; sodium hydrogencarbonate / N,N-dimethyl-formamide / 4 h / 120 °C / Inert atmosphere
2.1: bromine / chlorobenzene / 1 h / 50 °C
3.1: chlorobenzene; methanol / 1 h / 40 °C
4.1: hydrogenchloride / ethanol; water / 2 h / 60 °C
4.2: 2 h / 60 - 80 °C
5.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C
6.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C
6.2: 9 h / 100 °C
View Scheme

Multi-step reaction with 7 steps
1.1: tetrabutylammomium bromide; palladium diacetate; sodium hydrogencarbonate / N,N-dimethyl-formamide / 4 h / 120 °C / Inert atmosphere
2.1: bromine / chlorobenzene / 1 h / 50 °C
3.1: triethylamine / chlorobenzene / 1.5 h / 40 - 70 °C
4.1: methanol / 1 h / 40 °C
5.1: hydrogenchloride / ethanol; water / 2 h / 60 °C
5.2: 2 h / 60 - 80 °C
6.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C
7.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C
7.2: 9 h / 100 °C
View Scheme

Acetic acid,2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]-,ethyl ester Specification

The Acetic acid,2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]-,ethyl ester, with the CAS registry number of 129630-19-9, is also known as Pyraflufen. Its molecular formula is C₁₅H₁₃Cl₂F₃N₂O₄ and molecular weight is 413.1759. What's more, its IUPAC name is Ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate.

Physical properties about the Acetic acid,2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]-,ethyl ester are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49.22; (6)ACD/BCF (pH 7.4): 49.22; (7)ACD/KOC (pH 5.5): 566.05; (8)ACD/KOC (pH 7.4): 566.05; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 62.58 Å²; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 87.04 cm³; (15)Molar Volume: 274.8 cm³; (16)Surface Tension: 38.3 dyne/cm; (17)Density: 1.5 g/cm³; (18)Flash Point: 223.2 °C; (19)Enthalpy of Vaporization: 70.34 kJ/mol; (20)Boiling Point: 445.4 °C at 760 mmHg; (21)Vapour Pressure: 3.97E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)Oc1c(Cl)c(nn1C)c2cc(OCC(=O)OCC)c(Cl)cc2F
(2) InChI: InChI=1/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3
(3) InChIKey: APTZNLHMIGJTEW-UHFFFAOYAJ

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