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| | 3,4-Difluorobenzoic acid Basic information |
| | 3,4-Difluorobenzoic acid Chemical Properties |
| Melting point | 120-122 °C(lit.) | | Boiling point | 257.0±20.0 °C(Predicted) | | density | 1.3486 (estimate) | | storage temp. | Sealed in dry,Room Temperature | | solubility | Chloroform (Slightly), Methanol (Slightly) | | pka | 3.80±0.10(Predicted) | | form | Solid | | color | White | | Water Solubility | slightly soluble in cold water | | BRN | 2085848 | | InChI | InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11) | | InChIKey | FPENCTDAQQQKNY-UHFFFAOYSA-N | | SMILES | C(O)(=O)C1=CC=C(F)C(F)=C1 | | CAS DataBase Reference | 455-86-7(CAS DataBase Reference) | | NIST Chemistry Reference | 3,4-Difluorobenzoic acid(455-86-7) | | EPA Substance Registry System | Benzoic acid, 3,4-difluoro- (455-86-7) |
| Hazard Codes | Xn | | Risk Statements | 22-36/37/38 | | Safety Statements | 26-37/39 | | WGK Germany | 3 | | TSCA | TSCA listed | | HS Code | 29163900 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2 |
| | 3,4-Difluorobenzoic acid Usage And Synthesis |
| Chemical Properties | white to light yellow crystal powder | | Uses | 3,4-Difluoro-benzoic Acid is a useful synthetic intermediate. It is used to synthesize 2-arylbenzimidazole derivatives as melanin-concentrating hormone receptor 1 (MCH-R1) antagonists. | | General Description | Ultra-trace determination of 3,4-difluorobenzoic acid in aqueous reservoir fluids has been reported using solid-phase extraction in combination with GC-MS. | | Synthesis | Example 5: Synthesis of 3,4-difluorobenzoic acid. In a 100 mL jacketed reactor, 200 mL of acetic acid, 0.05 g of manganese(II) acetate, 1.91 g of sulfuric acid, and 14.1 g of 3,4-difluorotoluene were added sequentially. The reaction mixture was cooled to 16°C, followed by the slow passage of 4.0 g of ozone over 60 min. Upon completion of the ozonolysis reaction, the reaction system was purged with nitrogen to remove residual ozone. HPLC or GC analysis of the reaction mixture showed that the residue of 3,4-difluorotoluene was <0.1%; the yield of 3,4-difluorobenzoic acid was 98%. | | References | [1] Patent: US2003/216577, 2003, A1. Location in patent: Page/Page column 4 |
| | 3,4-Difluorobenzoic acid Preparation Products And Raw materials |
| Raw materials | Benzoyl fluoride, 3,4-difluoro- (9CI)-->3,4-Difluorotoluene-->3,4-Difluorobenzophenone-->4-CHLORO-3-CHLOROSULFONYLBENZOIC ACID-->Indapamide Impurity F-->4,5-DIFLUOROPHTHALIC ANHYDRIDE-->3,4-Difluorobenzyl alcohol-->3,4-Difluorobenzaldehyde-->4,5-Difluorophthalic acid-->3,4-Difluorobenzotrifluoride-->4-Chlorobenzotrichloride | | Preparation Products | METHYL 3,4-DIFLUOROBENZOATE-->2-(3,4-Difluorophenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane-->4,5-Difluoro-2-nitrobenzoyl chloride-->Methyl 3-Fluoro-4-Morpholinobenzoate |
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