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Cas Database |
| Name |
2,4-Difluorobenzoic acid |
EINECS | 216-430-9 |
| CAS No. | 1583-58-0 | Density | 1.432 g/cm3 |
| PSA | 37.30000 | LogP | 1.66300 |
| Solubility | soluble in water | Melting Point |
186-190 °C |
| Formula | C7H4F2O2 | Boiling Point | 239.5 °C at 760 mmHg |
| Molecular Weight | 158.104 | Flash Point | 98.6 °C |
| Transport Information | N/A | Appearance | white to light yellow crystal powder |
| Safety | 26-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
2,4-Difluorobenzoic;2,4-Difluorobenzoic acid and the derivatives;2,4-Difluorobenzoicacid;2,4-Difluorobenzoic acid and the derivatives; |
Article Data | 26 |
2,4-Difluorobenzoic acid Synthetic route
- 651027-06-4
2,4-difluoro-3-(triethylsilyl)benzoic acid
- 1583-58-0
2,4-difluoro-benzoic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol; water for 2h; Heating; | 98% |
- 1583-58-0
2,4-difluoro-benzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 80℃; for 18h; | 98% |
- 1583-58-0
2,4-difluoro-benzoic acid
| Conditions | Yield |
|---|---|
| With 1,3-Dichloro-2-propanol; boron trifluoride diethyl etherate; water at 50℃; for 1.83333h; Temperature; | 97% |
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran; hexane at -75℃; | 92% |
| Stage #1: 2,4-difluoro-1-iodobenzene With copper In tetrahydrofuran at 25℃; for 0.5h; Stage #2: carbon dioxide In tetrahydrofuran for 24h; | 76% |
| Conditions | Yield |
|---|---|
| With 1-butyl-3-methylimidazolium hydrogen sulfate; water at 60 - 65℃; for 2.5h; Green chemistry; | 92% |
- 302912-34-1
2,4-difluoroethynylbenzene
- 1583-58-0
2,4-difluoro-benzoic acid
| Conditions | Yield |
|---|---|
| With methyl 3,5-bis((1H-1,2,4-triazol-1-yl)methyl)benzoate; oxygen; sodium acetate; nickel dibromide at 120℃; under 760.051 Torr; for 48h; | 92% |
- 154257-75-7
2,4-difluoro-3-chlorobenzoic acid
- 1583-58-0
2,4-difluoro-benzoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; zinc for 2h; Heating; | 91% |
- 15226-74-1, 61091-28-9, 61117-58-6
dicobalt octacarbonyl
- 1583-58-0
2,4-difluoro-benzoic acid
| Conditions | Yield |
|---|---|
| With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In 1,4-dioxane; water at 20℃; for 16h; Schlenk technique; Inert atmosphere; chemoselective reaction; | 90% |
| Conditions | Yield |
|---|---|
| With palladium diacetate; triethylamine; dicyclohexyl-carbodiimide; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In N,N-dimethyl-formamide at 80℃; for 10h; Inert atmosphere; Sealed tube; | 87% |
| Conditions | Yield |
|---|---|
| With oxygen; manganese (II) acetate tetrahydrate; cobalt(II) diacetate tetrahydrate; acetic acid at 180℃; under 18751.9 Torr; for 1.5h; Reagent/catalyst; Temperature; Green chemistry; | 85% |
| With sodium percarbonate; potassium tert-butylate; sphingosylphosphorylcholine; meta-dinitrobenzene In tert-butyl alcohol at 80℃; for 5h; | 23% |
| With potassium permanganate Oxidation; |
2,4-Difluorobenzoic acid Specification
The IUPAC name of this chemical is 2,4-difluorobenzoic acid. With the CAS registry number 1583-58-0, it is also named as Benzoic acid, 2,4-difluoro-. The product's categories are Fluorin-contained Benzoic Acid Series; Fine Chemical & Intermediates; Blocks; Carboxes; Fluoro Compounds; API intermediates; Miscellaneous; Acids & Esters; Fluorine Compounds; Fluorobenzoic acids; Carbonyl Compounds; Carboxylic Acids. It is white to light yellow crystal powder which is soluble in water and stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.17; (4)ACD/LogD (pH 7.4): -1.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.85; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.512; (13)Molar Refractivity: 33.17 cm3; (14)Molar Volume: 110.3 cm3; (15)Polarizability: 13.14×10-24 cm3; (16)Surface Tension: 43.6 dyne/cm; (17)Enthalpy of Vaporization: 50.34 kJ/mol; (18)Vapour Pressure: 0.0218 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 158.017936; (21)MonoIsotopic Mass: 158.017936; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 11; (24)Complexity: 161.
Uses of 2,4-Difluorobenzoic acid: It is used as intermediate of pharmaceutical and liquid crystal. And it also can react with ethanol to get 2,4-difluoro-benzoic acid ethyl ester. This reaction needs reagent conc. H2SO4 by heating. The reaction time is 3 hours. The yield is 85%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1ccc(F)cc1F
2. InChI:InChI=1/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
3. InChIKey:NJYBIFYEWYWYAN-UHFFFAOYAW
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