METHYL 3-(TRIFLUOROMETHOXY)BENZOATE

The Benzoic acid,3-(trifluoromethoxy)-, methyl ester, with the CAS registry number 148438-00-0, is also known as Methyl 3-(trifluoromethoxy)benzoate 98%. It belongs to the product category of Aromatic Esters. This chemical's molecular formula is C₉H₇F₃O₃ and molecular weight is 220.14529. Its IUPAC name is called methyl 3-(trifluoromethoxy)benzoate. The product should be sealed and stored in cool, dry and well-ventilated place.

Physical properties of Benzoic acid,3-(trifluoromethoxy)-, methyl ester: (1)ACD/LogP: 3.12; (2)ACD/LogD (pH 5.5): 3.12; (3)ACD/LogD (pH 7.4): 3.12; (4)ACD/BCF (pH 5.5): 137.94; (5)ACD/BCF (pH 7.4): 137.94; (6)ACD/KOC (pH 5.5): 1183.59; (7)ACD/KOC (pH 7.4): 1183.59; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.451; (11)Molar Refractivity: 45.16 cm³; (12)Molar Volume: 167.7 cm³; (13)Surface Tension: 29.9 dyne/cm; (14)Density: 1.312 g/cm³; (15)Flash Point: 75.3 °C; (16)Enthalpy of Vaporization: 44.02 kJ/mol; (17)Boiling Point: 204 °C at 760 mmHg; (18)Vapour Pressure: 0.27 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methylsulfanylthiocarboxyoxy-benzoic acid methyl ester. This reaction is a kind of oxidative desulfurization-fluorination. It will need reagent 70 percent HF/pyridine; 1,3-dibromo-5,5-dimethylhydantoin and solvent CH₂Cl₂. The reaction time is 1 hour with reaction temperature of -78 - 0 °C. The yield is about 76%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC(=CC=C1)OC(F)(F)F
(2)InChI: InChI=1S/C9H7F3O3/c1-14-8(13)6-3-2-4-7(5-6)15-9(10,11)12/h2-5H,1H3
(3)InChIKey: YWSQRIKZJLRGPT-UHFFFAOYSA-N