METHYL 2,6-DIFLUOROBENZOATE

The Methyl 2,6-difluorobenzoate, with the CAS registry number 13671-00-6, is also known as 2,6-Difluorobenzoic acid methyl ester. It belongs to the product categories of Aromatic Esters; C8 to C9; Carbonyl Compounds; Esters. This chemical's molecular formula is C₈H₆F₂O₂ and molecular weight is 172.13. What's more, its systematic name is Methyl 2,6-difluorobenzoate. Its classification codes are: (1)Antineoplastic agents; (2)Drug / Therapeutic Agent; (3)Immunologic Factors; (4)Interferon inducers; (5)Mutation data; (6)Reproductive Effect. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides.

Physical properties of Methyl 2,6-difluorobenzoate are: (1)ACD/LogP: 1.737; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.31; (6)ACD/BCF (pH 7.4): 12.31; (7)ACD/KOC (pH 5.5): 209.84; (8)ACD/KOC (pH 7.4): 209.84; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 38.014 cm³; (15)Molar Volume: 135.746 cm³; (16)Polarizability: 15.07×10^-24cm³; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 1.268 g/cm³; (19)Flash Point: 78.321 °C; (20)Enthalpy of Vaporization: 44.547 kJ/mol; (21)Boiling Point: 209.203 °C at 760 mmHg; (22)Vapour Pressure: 0.2 mmHg at 25°C.

Preparation of Methyl 2,6-difluorobenzoate: this chemical can be prepared by 2,6-difluoro-benzoic acid and methanol at the temperature of 25 °C. This reaction will need reagents t-BuOK lithium 2,2,6,6-tetramethylpiperidine, I₂, BF₃·Et₂O and solvents tetrahydrofuran, hexane with the reaction time of 20 hours. The yield is about 33%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1c(F)cccc1F
(2)Std. InChI: InChI=1S/C8H6F2O2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
(3)Std. InChIKey: QNPFLTKQLFSKBY-UHFFFAOYSA-N