2-Fluoro-3-methylbenzoic acid
- CAS NO.:315-31-1
- Empirical Formula: C8H7FO2
- Molecular Weight: 154.14
- MDL number: MFCD00042504
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-11-06 18:33:45
What is 2-Fluoro-3-methylbenzoic acid?
Chemical properties
off white powder
Synthesis
1-Arylbenziodoxolones (0.1 mmol), CH2Cl2 (1 mL), and CF3COOH (100 L) were placed in a Schlenk flask. The reaction mixture was stirred for 1 min at room temperature, and then the solvent was evaporated, and the residue was dried under vacuum. CsF (0.3 mmol, 0.1 mmol), TEMPO (0.1 mmol), and dry DMF (500 L) were added to the residue under an argon atmosphere. The reaction mixture was stirred for 20-30 min at 130-150 C. Then water (3 mL or 5% NaHCO3) and CH2Cl2 (3 mL) were added to the reaction mixture. The organic layer was discarded, and HCl (100 L, 37%) and CH2Cl2 (3mL) were added to the water layer. The mixture was shaken for a minute, and then the organic layer was separated, dried with Na2SO4, and the solvent was evaporated. Finally, product 2-Fluoro-3-methylbenzoic acid was obtained after purification.
Properties of 2-Fluoro-3-methylbenzoic acid
Melting point: | 114-116 |
Boiling point: | 258.4±20.0 °C(Predicted) |
Density | 1.258±0.06 g/cm3(Predicted) |
storage temp. | Sealed in dry,Room Temperature |
form | powder to crystal |
pka | 3.34±0.10(Predicted) |
color | White to Almost white |
InChI | InChI=1S/C8H7FO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11) |
CAS DataBase Reference | 315-31-1(CAS DataBase Reference) |
Safety information for 2-Fluoro-3-methylbenzoic acid
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
Computed Descriptors for 2-Fluoro-3-methylbenzoic acid
InChIKey | DGNAETGARNTCIL-UHFFFAOYSA-N |
SMILES | C(O)(=O)C1=CC=CC(C)=C1F |
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