ETHYL 2,4-DIFLUOROBENZOATE

The Benzoic acid,2,4-difluoro-, ethyl ester is an organic compound with the formula C₉H₈F₂O₂. The IUPAC name of this chemical is ethyl 2,4-difluorobenzoate. With the CAS registry number 108928-00-3, it is also named as 2,4-Difluorobenzoic acid ethyl ester. The product's categories are Aromatic Esters; Benzoic Acid; Acids & Esters; Fluorine Compounds. It is white to light yellow crystal powder which is stable under naomal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.55; (6)ACD/BCF (pH 7.4): 55.55; (7)ACD/KOC (pH 5.5): 617.26; (8)ACD/KOC (pH 7.4): 617.26; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.472; (13)Molar Refractivity: 42.64 cm³; (14)Molar Volume: 152.2 cm³; (15)Polarizability: 16.9×10^-24 cm³; (16)Surface Tension: 33.4 dyne/cm; (17)Enthalpy of Vaporization: 45.48 kJ/mol; (18)Vapour Pressure: 0.126 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 186.049236; (21)MonoIsotopic Mass: 186.049236; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 13; (24)Complexity: 185.

Preparation of Benzoic acid,2,4-difluoro-, ethyl ester: It can be obtained by 2,4-difluoro-benzoic acid and ethanol. This reaction needs reagent conc. H₂SO₄ by heating. The reaction time is 3 hours. The yield is 85%.

Uses of Benzoic acid,2,4-difluoro-, ethyl ester: It can react with 1-(2,4-difluoro-phenyl)-ethanone to get 1,3-di-(2,4-difluorophenyl)-1,3-propanedione. This reaction needs reagent NaH and solvent benzene. The reaction time is 3 hours. The yield is 35%.

When you are using this chemical, please be cautious about it as the following:
It is 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:O=C(OCC)c1ccc(F)cc1F
2. InChI:InChI=1/C9H8F2O2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3 
3. InChIKey:OPQFYGPAOVCNEQ-UHFFFAOYAG