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445-29-4

Basic Information
CAS No.: 445-29-4
Name: 2-Fluorobenzoic acid
Article Data: 119
Molecular Structure:
Molecular Structure of 445-29-4 (2-Fluorobenzoic acid)
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: IrritantXi
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.



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.