Basic information
- Name:
4-Fluorobenzoic acid
- CAS No.:
456-22-4
- Molecular Structure:
- Formula:
- C7H5FO2
- Molecular Weight:
- 140.11
- Synonyms:
- Benzoic acid, p-fluoro-;p-Fluorobenzoic acid;Benzoic acid, 4-fluoro-;
- EINECS:
- 207-259-0
- Density:
- 1.319 g/cm3
- Melting Point:
- 184 °C
- Boiling Point:
- 253.7 °C at 760 mmHg
- Flash Point:
- 107.2 °C
- Appearance:
- white to light yellow crystal powder
- Hazard Symbols:
Xn, 
Xi- Risk Codes:
- 22-41-36/37/38
- Safety Description:
- 26-39-24/25-22-37/39-36 Details
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Specification
The 4-Fluorobenzoic acid, with the CAS registry number 456-22-4, is a kind of white to light yellow crystal powder. This chemical is insoluble in water while soluble in alcohol, ether and other organic solvent, with its product categories including Fluorin-contained Benzoic acid series; Benzene derivatives; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Fluorobenzene; API intermediates; Carboxylic Acids; Phenyls & Phenyl-Het; C7; Carbonyl Compounds.
The physical properties of this chemical are as below: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): -0.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.6; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 33.17 cm3; (15)Molar Volume: 106.1 cm3; (16)Polarizability: 13.15 ×10-24 cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.319 g/cm3; (19)Flash Point: 107.2 °C; (20)Enthalpy of Vaporization: 51.89 kJ/mol; (21)Boiling Point: 253.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00936 mmHg at 25°C; (23)Exact Mass: 140.027358; (24)MonoIsotopic Mass: 140.027358; (25)Topological Polar Surface Area: 37.3; (26)Heavy Atom Count: 10; (27)Complexity: 128.
Use of this chemical: 4-Fluorobenzoic acid could react to produce 4-fluoro-benzoyl chloride. This reaction could happen in the presence of the reagent of SOCl2.
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Production method of this chemical: 4-fluoro-benzaldehyde could react to produce 4-Fluorobenzoic acid. This reaction could happen in the presence of the reagent of aqueous KOH.
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As to its usage, it is widely applied in many ways. It could be used as the intermediate of fungicide flumorph, and also as the organic synthesis intermediate; In addition, it could also be used as the standard reagent of testing the fluorin.
When you deal with this chemical, you should be careful. For one thing, it is irritant to eyes, respiratory system and skin, which may also cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health and may have risk of serious damage to eyes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then avoid contacting with skin and eyes and remember not to breathe dust.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)O)F
(2)InChI: InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
(3)InChIKey: BBYDXOIZLAWGSL-UHFFFAOYSA-N
