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| CAS No.: | 445-29-4 |
|---|---|
| Name: | 2-Fluorobenzoic acid |
| Article Data: | 119 |
| Molecular Structure: | |
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| Formula: | C7H5FO2 |
| Molecular Weight: | 140.114 |
| Synonyms: | Benzoic acid, o-fluoro-;o-Fluorobenzoic acid;o-Fluorbenzoesaeure;Benzoic acid, 2-fluoro-;o-Fluorbenzoesaeure [German]; |
| EINECS: | 207-158-1 |
| Density: | 1.319 g/cm3 |
| Melting Point: | 122-125 °C |
| Boiling Point: | 244.7 °C at 760 mmHg |
| Flash Point: | 101.8 °C |
| Solubility: | 7200 mg/L at 25 °C in water |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 37/38-36/37/38 |
| Safety: | 22-26-28-24/25-37/39-36 |
| PSA: | 37.30000 |
| LogP: | 1.52390 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The IUPAC name of o-Fluorobenzoic acid is 2-fluorobenzoic acid. With the CAS registry number 445-29-4, it is also named as o-Fluorbenzoesaeure. The product's categories are Fine Chemical & Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Fluorobenzene; C7; Carbonyl Compounds; Carboxylic Acids. Besides, it is white to light yellow crystal powder, which should be stored in sealed containers in a cool, ventilated place. In addition, its molecular formula is C7H5FO2 and molecular weight is 140.11.
The other characteristics of this product can be summarized as: (1)EINECS: 207-158-1; (2)ACD/LogP: 1.86; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.33; (5)ACD/LogD (pH 7.4): -1.25; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1.6; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 2; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 1; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 33.17 cm3; (15)Molar Volume: 106.1 cm3; (16)Surface Tension: 46 dyne/cm; (17)Density: 1.319 g/cm3; (18)Flash Point: 101.8 °C; (19)Melting Point: 122-125 °C; (20)Water Solubility: 7200 mg/L at 25 °C; (21)Enthalpy of Vaporization: 50.91 kJ/mol; (22)Boiling Point: 244.7 °C at 760 mmHg; (23)Vapour Pressure: 0.016 mmHg at 25 °C.
Preparation of o-Fluorobenzoic acid: this chemical can be prepared by 2-Aminobenzoic acid. You can add Anhydrous hydrogen fluoride and NaNO2 to the solvent of 2-Methoxyethyl-methoxyethane by reflux for 3 hours. And you would obtain this chemical by aftertreatment.
Uses of o-Fluorobenzoic acid: it is an intermediate of Flutriafol. Similarly, it is used as intermediate of pharmaceutical, pigments and dyes. Additionally, it can react with N-Hydroxy-succinimide to get 2-Fluoro-benzoic acid 2,5-dioxo-pyrrolidin-1-yl ester.
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This reaction needs EDC*HCl and CH2Cl2 at ambient temperature. The yield is 90 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. Please do not breathe dust. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection to avoid contact with skin and eyes. After contact with skin, please wash immediately with plenty of soap-suds.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c1ccccc1F
(2)InChI: InChI=1/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
(3)InChIKey: NSTREUWFTAOOKS-UHFFFAOYAK
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01726, | |
| mouse | LDLo | subcutaneous | 700mg/kg (700mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 183, Pg. 427, 1936. |