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| CAS No.: | 127817-85-0 |
|---|---|
| Name: | 4-Methoxy-2-(trifluoromethyl)benzoic acid |
| Article Data: | 2 |
| Molecular Structure: | |
|
|
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| Formula: | C9H7F3O3 |
| Molecular Weight: | 220.148 |
| Synonyms: | Benzoic acid,4-methoxy-2-(trifluoromethyl)-;α,α,α-Trifluoro-4-methoxy-o-toluic acid;2-(Trifluoromethyl)-p-anisic acid;2-Trifluoromethyl-4-methoxybenzoic acid; |
| Density: | 1.38 g/cm3 |
| Melting Point: | 147-150 °C |
| Boiling Point: | 274.816 °C at 760 mmHg |
| Flash Point: | 120.004 °C |
| Solubility: | Insoluble in water |
| Appearance: | White powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 46.53000 |
| LogP: | 2.41220 |
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Specification
4-Methoxy-2-(trifluoromethyl)benzoic acid is an organic compound with the formula C9H7F3O3, and its systematic name is the same with the product name. With the CAS registry number 127817-85-0, it is also named as Benzoic acid,4-methoxy-2-(trifluoromethyl)-. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid. In addition, the molecular weight is 220.15. This chemical should be sealed and stored in a cool and dry place. It should be protected from oxides and alkali. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.
Physical properties of 4-Methoxy-2-(trifluoromethyl)benzoic acid are: (1)ACD/LogP: 2.124; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): -0.95; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 3.64; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 44.841 cm3; (15)Molar Volume: 159.476 cm3; (16)Polarizability: 17.776×10-24cm3; (17)Surface Tension: 33.36 dyne/cm; (18)Density: 1.38 g/cm3; (19)Flash Point: 120.004 °C; (20)Enthalpy of Vaporization: 54.214 kJ/mol; (21)Boiling Point: 274.816 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(OC)ccc1C(=O)O
(2)Std. InChI: InChI=1S/C9H7F3O3/c1-15-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H,13,14)
(3)Std. InChIKey:MLCRFQSWSHKLDP-UHFFFAOYSA-N