CAS No.162401-62-9,3-Cyclopropylmethoxy-4-difluoromethoxy-benzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	162401-62-9
Name:	3-Cyclopropylmethoxy-4-difluoromethoxy-benzoic acid
Article Data:	21

Formula:	C₁₂H₁₂F₂O₄
Molecular Weight:	258.222
Synonyms:	3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid;3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid;
EINECS:	605-288-7
Density:	1.355 g/cm³
Melting Point:	118-120℃
Boiling Point:	356.4 °C at 760 mmHg
Flash Point:	169.4 °C
Hazard Symbols:	T
Risk Codes:	25
Safety:	45
PSA:	55.76000
LogP:	2.77500

Synthetic route

: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid methyl ester

: 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In methanol at 50℃; for 3h;	99%
With hydrogenchloride; water at 20 - 55℃; pH=3 - 4;

: 151103-09-2
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzaldehyde

: 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid

Conditions

Conditions	Yield
With sodium chlorite; aminosulfonic acid In water; acetic acid at 20℃; for 1h;	97%
With dihydrogen peroxide; potassium hydroxide In methanol at 65℃; for 1h;	97%
With sodium chlorite; aminosulfonic acid In water; acetic acid at 20℃; for 1h; Concentration;	97.3%

: 680184-55-8
4-bromo-2-(cyclopropylmethoxy)-1-(difluoromethoxy)benzene

: 124-38-9
carbon dioxide

: 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid

Conditions

Conditions	Yield
Stage #1: 4-bromo-2-(cyclopropylmethoxy)-1-(difluoromethoxy)benzene With ethylmagnesium chloride In tetrahydrofuran; 1,2-dimethoxyethane for 1h; Reflux; Stage #2: carbon dioxide In tetrahydrofuran; 1,2-dimethoxyethane Stage #3: With hydrogenchloride In tetrahydrofuran; 1,2-dimethoxyethane; water Temperature; Solvent; Reagent/catalyst; Acidic conditions;	95%

: 3-cyclopropylmethoxy-4-hydroxybenzoic acid methyl ester

: 1895-39-2
sodium chlorodifluoroacetate

: 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid

Conditions

Conditions	Yield
Stage #1: 3-cyclopropylmethoxy-4-hydroxybenzoic acid methyl ester; sodium chlorodifluoroacetate With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 0.5h; Stage #2: With water; sodium hydroxide In methanol at 50℃; for 2h;	81.4%

: 58123-77-6
3-hydroxy-4-iodobenzoic acid

: 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: thionyl chloride / 3 h / 50 °C 2: potassium carbonate / N,N-dimethyl-formamide / 2 h / 80 °C / Large scale 3: potassium hydroxide; copper(l) iodide; 8-quinolinol / dimethyl sulfoxide / 30 h / 100 °C / Inert atmosphere; Large scale 4: thionyl chloride / 3 h / 50 °C 5: potassium carbonate / N,N-dimethyl-formamide / 1.25 h / 95 °C 6: sodium hydroxide / methanol / 3 h / 50 °C View Scheme
Multi-step reaction with 6 steps 1: thionyl chloride / 3 h / 50 °C 2: potassium carbonate / N,N-dimethyl-formamide / 2 h / 80 °C / Large scale 3: potassium hydroxide; copper(l) iodide; 8-quinolinol / dimethyl sulfoxide / 30 h / 100 °C / Inert atmosphere; Large scale 4: thionyl chloride / 3 h / 50 °C 5: N,N-dimethyl-formamide / Heating 6: sodium hydroxide / methanol / 3 h / 50 °C View Scheme

Yield

Multi-step reaction with 6 steps
1: thionyl chloride / 3 h / 50 °C
2: potassium carbonate / N,N-dimethyl-formamide / 2 h / 80 °C / Large scale
3: potassium hydroxide; copper(l) iodide; 8-quinolinol / dimethyl sulfoxide / 30 h / 100 °C / Inert atmosphere; Large scale
4: thionyl chloride / 3 h / 50 °C
5: potassium carbonate / N,N-dimethyl-formamide / 1.25 h / 95 °C
6: sodium hydroxide / methanol / 3 h / 50 °C
View Scheme

Multi-step reaction with 6 steps
1: thionyl chloride / 3 h / 50 °C
2: potassium carbonate / N,N-dimethyl-formamide / 2 h / 80 °C / Large scale
3: potassium hydroxide; copper(l) iodide; 8-quinolinol / dimethyl sulfoxide / 30 h / 100 °C / Inert atmosphere; Large scale
4: thionyl chloride / 3 h / 50 °C
5: N,N-dimethyl-formamide / Heating
6: sodium hydroxide / methanol / 3 h / 50 °C
View Scheme

: 157942-12-6
methyl 3-hydroxy-4-iodobenzoate

: 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: potassium carbonate / N,N-dimethyl-formamide / 2 h / 80 °C / Large scale 2: potassium hydroxide; copper(l) iodide; 8-quinolinol / dimethyl sulfoxide / 30 h / 100 °C / Inert atmosphere; Large scale 3: thionyl chloride / 3 h / 50 °C 4: potassium carbonate / N,N-dimethyl-formamide / 1.25 h / 95 °C 5: sodium hydroxide / methanol / 3 h / 50 °C View Scheme
Multi-step reaction with 5 steps 1: potassium carbonate / N,N-dimethyl-formamide / 2 h / 80 °C / Large scale 2: potassium hydroxide; copper(l) iodide; 8-quinolinol / dimethyl sulfoxide / 30 h / 100 °C / Inert atmosphere; Large scale 3: thionyl chloride / 3 h / 50 °C 4: N,N-dimethyl-formamide / Heating 5: sodium hydroxide / methanol / 3 h / 50 °C View Scheme

: 1392191-29-5
methyl 3-(cyclopropylmethoxy)-4-iodobenzoate

: 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: potassium hydroxide; copper(l) iodide; 8-quinolinol / dimethyl sulfoxide / 30 h / 100 °C / Inert atmosphere; Large scale 2: thionyl chloride / 3 h / 50 °C 3: N,N-dimethyl-formamide / Heating 4: sodium hydroxide / methanol / 3 h / 50 °C View Scheme
Multi-step reaction with 4 steps 1: potassium hydroxide; copper(l) iodide; 8-quinolinol / dimethyl sulfoxide / 30 h / 100 °C / Inert atmosphere; Large scale 2: thionyl chloride / 3 h / 50 °C 3: potassium carbonate / N,N-dimethyl-formamide / 1.25 h / 95 °C 4: sodium hydroxide / methanol / 3 h / 50 °C View Scheme

: 1243391-44-7
3-(cyclopropylmethoxy)-4-hydroxybenzoic acid

: 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: thionyl chloride / 3 h / 50 °C 2: potassium carbonate / N,N-dimethyl-formamide / 1.25 h / 95 °C 3: sodium hydroxide / methanol / 3 h / 50 °C View Scheme
Multi-step reaction with 3 steps 1: thionyl chloride / 3 h / 50 °C 2: N,N-dimethyl-formamide / Heating 3: sodium hydroxide / methanol / 3 h / 50 °C View Scheme

: 3-cyclopropylmethoxy-4-hydroxybenzoic acid methyl ester

: 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 1.25 h / 95 °C 2: sodium hydroxide / methanol / 3 h / 50 °C View Scheme
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / Heating 2: sodium hydroxide / methanol / 3 h / 50 °C View Scheme

: 151103-08-1
4-difluoromethoxy-3-hydroxybenzaldehyde

: 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: potassium carbonate; potassium iodide / acetone / 0.5 h / Inert atmosphere; Reflux 1.2: 12.5 h / 20 °C / Inert atmosphere; Reflux 2.1: aminosulfonic acid; sodium chlorite / water; acetonitrile / 5 h / 0 - 20 °C View Scheme
Multi-step reaction with 2 steps 1: potassium carbonate / tetrahydrofuran / 14 h / 0 °C / Reflux 2: acetic acid; aminosulfonic acid; sodium chlorite / water / 1 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1.1: potassium carbonate; potassium iodide / dimethyl sulfoxide / 1 h / 70 °C 1.2: 4 h / 70 °C 2.1: acetic acid; aminosulfonic acid / 5 - 20 °C View Scheme

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Specification

The systematic name of this chemical is 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid. With the CAS registry number 162401-62-9, it is also named as benzoic acid, 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-. The formula is C₁₂H₁₂F₂O₄ and molecular weight is 258.22. It is used as pharmaceutical intermediate.

The other characteristics of 3-Cyclopropylmethoxy-4-difluoromethoxy-benzoic acid can be summarized as: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 0.07; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.34; (8)ACD/KOC (pH 7.4): 1.12; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 58.67 cm³; (15)Molar Volume: 190.5 cm³; (16)Polarizability: 23.25×10^-24 cm³; (17)Surface Tension: 44.3 dyne/cm; (18)Density: 1.355 g/cm³; (19)Flash Point: 169.4 °C; (20)Enthalpy of Vaporization: 63.49 kJ/mol; (21)Boiling Point: 356.4 °C at 760 mmHg; (22)Vapour Pressure: 1.07E-05 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)Oc2ccc(C(=O)O)cc2OCC1CC1
2. InChI:InChI=1/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)
3. InChIKey:IGFDIFLMMLWKKY-UHFFFAOYAI
4. Std. InChI:InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)
5. Std. InChIKey:IGFDIFLMMLWKKY-UHFFFAOYSA-N