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| CAS No.: | 453-71-4 |
|---|---|
| Name: | 4-Fluoro-3-nitrobenzoic acid |
| Article Data: | 19 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4FNO4 |
| Molecular Weight: | 185.111 |
| Synonyms: | 4-fluoro-3-nitro-benzoate;3-Nitro-4-fluorobenzoic acid;4-fluoro-3-nitro-benzoic acid; |
| EINECS: | 207-221-3 |
| Density: | 1.568 g/cm3 |
| Melting Point: | 120-126 °C |
| Boiling Point: | 356.9 °C at 760 mmHg |
| Flash Point: | 169.6 °C |
| Solubility: | insoluble in water |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36-24/25 |
| PSA: | 83.12000 |
| LogP: | 1.95530 |
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| Conditions | Yield |
|---|---|
| With sulfuric acid; potassium nitrate at 20℃; | 90% |
| With sulfuric acid; potassium nitrate at 20℃; | 88% |
| With sulfuric acid; nitric acid at 20℃; for 10h; | 75% |
- 4648-54-8
trimethylsilylazide
- 400-94-2
4-fluoro-3-nitrobenzoyl chloride
A
- 453-71-4
3-nitro-4-fluorobenzoic acid
B
- 1309832-87-8
1-(4-fluoro-3-nitrophenyl)-1,4-dihydro-5H-tetrazol-5-one
| Conditions | Yield |
|---|---|
| at 20 - 90℃; Inert atmosphere; | A n/a B 70% |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 120℃; for 8h; Sealed tube; | 52% |
| Conditions | Yield |
|---|---|
| With nitric acid |
- 456-22-4
4-Fluorobenzoic acid
- 7697-37-2
nitric acid
A
- 453-71-4
3-nitro-4-fluorobenzoic acid
B
- 350-46-9
4-Fluoronitrobenzene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: KMnO4 2: nitric acid View Scheme |
- 453-71-4
3-nitro-4-fluorobenzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 2: KMnO4 3: nitric acid View Scheme |
- 453-71-4
3-nitro-4-fluorobenzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: C7H3FNO4Pol With acetic anhydride In dichloromethane for 2h; Stage #2: With trifluoroacetic acid In 1,2-dichloro-ethane for 1h; |
- 400-94-2
4-fluoro-3-nitrobenzoyl chloride
- 67-63-0
isopropyl alcohol
- 453-71-4
3-nitro-4-fluorobenzoic acid
| Conditions | Yield |
|---|---|
| With acetic anhydride; N-ethyl-N,N-diisopropylamine In water; 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; acetonitrile |
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Consensus Reports
First Aid Measures ：
Ingestion：Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation：Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Skin：Get medical aid. Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Eyes：Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Storage：Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Handling：Wash thoroughly after handling. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Stability: Stable at room temperature in closed containers under normal storage and handling conditions.
Specification
The 4-Fluoro-3-nitrobenzoic acid, with the CAS registry number 453-71-4, is also known as p-Fluoro-3-nitrobenzoic acid. It belongs to the product categories of Blocks; Carboxes; Fluoro Compounds; Nitro Compounds; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; Miscellaneous; Fluorobenzoic Acids; Benzenes; C7 Fluorescent Probes, Labels, Particles and Stains; Carbonyl Compounds; Carboxylic Acids; Fluorescent Labels; Other Fluorescent Labels; Benzoic Acid Series. Its EINECS registry number is 207-221-3. This chemical's molecular formula is C7H4FNO4 and molecular weight is 185.109363. Its IUPAC name is called 4-fluoro-3-nitrobenzoic acid. The product should be sealed and stored in dry and well-ventilated place. What's more, it should be protected from strong oxides.
Physical properties of 4-Fluoro-3-nitrobenzoic acid: (1)ACD/LogP: 1.69; (2)ACD/LogD (pH 5.5): -0.25; (3)ACD/LogD (pH 7.4): -1.38; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.28; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.588; (12)Molar Refractivity: 39.72 cm3; (13)Molar Volume: 118 cm3; (14)Surface Tension: 62.6 dyne/cm; (15)Density: 1.568 g/cm3; (16)Flash Point: 169.6 °C; (17)Enthalpy of Vaporization: 63.54 kJ/mol; (18)Boiling Point: 356.9 °C at 760 mmHg; (19)Vapour Pressure: 1.03E-05 mmHg at 25°C.
Uses of 4-Fluoro-3-nitrobenzoic acid: it can be used to produce 4-fluoro-3-nitro-benzoyl chloride. This reaction is a kind of Substitution.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])F
(2)InChI: InChI=1S/C7H4FNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
(3)InChIKey: BOJWTAQWPVBIPG-UHFFFAOYSA-N