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| CAS No.: | 946-65-6 |
|---|---|
| Name: | 3-(TRIFLUOROMETHYLTHIO)BENZOIC ACID |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C8H5F3O2S |
| Molecular Weight: | 222.188 |
| Synonyms: | Benzoicacid, m-[(trifluoromethyl)thio]- (6CI,7CI,8CI);3-(Trifluoromethylthio)benzoicacid;3-[(Trifluoromethyl)sulfanyl]benzoic acid;m-(Trifluoromethylthio)benzoicacid; |
| Density: | 1.508 g/cm3 |
| Melting Point: | 71-74 °C(lit.) |
| Boiling Point: | 229.5 °C at 760 mmHg |
| Flash Point: | 92.6 °C |
| Appearance: | WHITE POWDER, CRYSTALS, CRYSTALLINE POWDER AND/OR CHUNKS |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 62.60000 |
| LogP: | 2.99670 |
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Specification
The 3-(Trifluoromethylthio)benzoic acid, with the CAS registry number 4799-67-1, has the systematic name of 3-[(trifluoromethyl)sulfanyl]benzoic acid. It belongs to the following product categories: C8; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C8H5F3O2S.
The characteristics of 3-(Trifluoromethylthio)benzoic acid are as followings: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 4.03; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.22; (8)ACD/KOC (pH 7.4): 1.47; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 46.03 cm3; (15)Molar Volume: 147.3 cm3; (16)Polarizability: 18.24×10-24cm3; (17)Surface Tension: 44.3 dyne/cm; (18)Density: 1.5 g/cm3; (19)Flash Point: 92.6 °C; (20)Enthalpy of Vaporization: 49.26 kJ/mol; (21)Boiling Point: 229.5 °C at 760 mmHg; (22)Vapour Pressure: 0.039 mmHg at 25°C.
Preparation of 3-(Trifluoromethylthio)benzoic acid: This chemical can be prepared by 3-trifluoromethylsulfanyl-benzoic acid methyl ester. The reaction will need reagent HCl, and the menstruum acetic acid. The reaction time is 6 hour with temperature of 110°C, and the yield is about 90%.
Uses of 3-(Trifluoromethylthio)benzoic acid: It can react with tert-butyl-lithium to produce 3-tert-butylsulfanyl-benzoic acid. This reaction will need reagent tetrahydrofuran. The reaction time is 25 minutes with temperature of -78°C, and the yield is about 52%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)Sc1cc(ccc1)C(=O)O
(2)InChI: InChI=1/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
(3)InChIKey: IVGAPIVNQABETQ-UHFFFAOYAR