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4-Methoxy-2-(trifluoromethyl)benzoic acid

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Name

4-Methoxy-2-(trifluoromethyl)benzoic acid

EINECS N/A
CAS No. 127817-85-0 Density 1.38 g/cm3
PSA 46.53000 LogP 2.41220
Solubility Insoluble in water Melting Point 147-150 °C
Formula C9H7F3O3 Boiling Point 274.816 °C at 760 mmHg
Molecular Weight 220.148 Flash Point 120.004 °C
Transport Information N/A Appearance White powder
Safety Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 127817-85-0 (4-Methoxy-2-(trifluoromethyl)benzoic acid) Hazard Symbols IrritantXi
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;

Article Data 2

4-Methoxy-2-(trifluoromethyl)benzoic acid 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 

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