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Cas Database |
| Name |
3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid |
EINECS | 605-288-7 |
| CAS No. | 162401-62-9 | Density | 1.355 g/cm3 |
| PSA | 55.76000 | LogP | 2.77500 |
| Solubility | N/A | Melting Point |
118-120℃ |
| Formula | C12H12F2O4 | Boiling Point | 356.4 °C at 760 mmHg |
| Molecular Weight | 258.222 | Flash Point | 169.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 45 | Risk Codes | 25 |
| Molecular Structure |
|
Hazard Symbols | T |
| Synonyms |
3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid;3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid; |
Article Data | 21 |
3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid Synthetic route
- 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid
| 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 | 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 | 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% |
- 1895-39-2
sodium chlorodifluoroacetate
- 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid
| 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 | 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 | 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 | 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 | 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 |
- 162401-62-9
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzoic acid
| 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 | 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 |
3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid 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
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