3,4-Difluorobenzoic acid

The IUPAC name of this chemical is 3,4-difluorobenzoic acid. With the CAS registry number 455-86-7 and EINECS 207-249-6, it is also named as Benzoic acid, 3,4-difluoro-. The product's categories are Fluorin-contained Benzoic Acid Series; Blocks; Carboxes; Fluoro Compounds; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Miscellaneous; Acids & Esters; Fluorine Compounds; Pharmaceutical Intermediate; Carbonyl Compounds; Carboxylic Acids. It is white to light yellow crystal powder which is slightly soluble in cold water. Additionally, this chemical should be sealed in the container and stored in the well-ventilated and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.56; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.1; (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: 52.25 kJ/mol; (18)Vapour Pressure: 0.00766 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.

Preparation of 3,4-Difluorobenzoic acid: It can be obtained by 1,2-Difluor-4-trifluormethylbenzol. This reaction needs reagent conc. sulfuric acid at temperature of 80 °C. The reaction time is 2 hours. The yield is 86%.

Uses of 3,4-Difluorobenzoic acid: It can react with dimethyldisulfane to get 3,4-difluoro-2-methylsulfanylbenzoic acid. This reaction needs reagent s-BuLi, TMEDA and solvent tetrahydrofuran. The yield is 83%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also 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:Fc1ccc(C(=O)O)cc1F
2. InChI:InChI=1/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11) 
3. InChIKey:FPENCTDAQQQKNY-UHFFFAOYAX