| Identification | More | [Name]
4-Chloro-3-fluorobenzoic acid | [CAS]
403-17-8 | [Synonyms]
3-FLUORO-4-CHLOROBENZOIC ACID
4-CHLORO-3-FLUOROBENZOIC ACID
BUTTPARK 19\01-69
RARECHEM AL BO 1770
4-Chloro-3-Fluorobenzoic
4-Chloro-3-fluorobenzoic acid 97%
4-Chloro-3-fluorobenzoicacid97% | [Molecular Formula]
C7H4ClFO2 | [MDL Number]
MFCD00143290 | [Molecular Weight]
174.56 | [MOL File]
403-17-8.mol |
| Chemical Properties | Back Directory | [Melting point ]
190-192°C | [Boiling point ]
290.9±20.0 °C(Predicted) | [density ]
1.477±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
DMSO, Methanol | [form ]
Solid | [pka]
3.63±0.10(Predicted) | [color ]
Off-White to Pale yellow | [InChI]
InChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11) | [InChIKey]
QPIBHIXKUQKNFP-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC=C(Cl)C(F)=C1 | [CAS DataBase Reference]
403-17-8(CAS DataBase Reference) | [EPA Substance Registry System]
Benzoic acid, 4-chloro-3-fluoro- (403-17-8) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
36/37/38 | [Safety Statements ]
S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes . | [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29163990 |
| Hazard Information | Back Directory | [Chemical Properties]
off-white powder | [Uses]
4-Chloro-3-fluorobenzoic Acid is a very useful precursor. It is a reagent used to synthesize 6-Hydroxy Albaconazole (H761395) which is a metabolite of Albaconazole (A511450), an antifungal agent as neuroprotectant. | [Synthesis]
The general procedure for the synthesis of 4-chloro-3-fluorobenzoic acid from 3-fluoro-4-chlorotoluene and glacial acetic acid was as follows: 99 g of glacial acetic acid, 2.7 g of manganese acetate, and 105 g of 98% sulfuric acid were added to a 20 L autoclave, followed by the addition of 870 g (5.96 mol) of 3-fluoro-4-chlorotoluene of 99% purity. The mixture was stirred and cooled to 15°C, then 215 g of ozone was slowly added (in 10 additions). After completion of the photodissociation process of nitrogen with ozone, the reaction was carried out. Subsequently, the temperature and pressure were adjusted to recover glacial acetic acid, and the layers were separated to ultimately recover 988 g of product to give 4-chloro-3-fluorobenzoic acid with 98.2% purity in about 94.2% yield. | [References]
[1] Patent: CN107488098, 2017, A. Location in patent: Paragraph 0031 |
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