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| CAS No.: | 835-58-5 |
|---|---|
| Name: | 4-TRIFLUOROMETHYLPHTHALIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H5F3O4 |
| Molecular Weight: | 234.132 |
| Synonyms: | Phthalicacid, 4-(trifluoromethyl)- (6CI,7CI,8CI);4-(Trifluoromethyl)phthalic acid; |
| Density: | 1.581 g/cm3 |
| Melting Point: | 151 °C |
| Boiling Point: | 350.9 °C at 760 mmHg |
| Flash Point: | 166 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 74.60000 |
| LogP: | 2.10180 |
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- Total:35 Page 1 of 1 1
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Specification
This chemical is called 4-Trifluoromethylphthalic acid, and its systematic name is 4-(trifluoromethyl)benzene-1,2-dicarboxylic acid. With the molecular formula of C9H5F3O4, its molecular weight is 234.13. The CAS registry number of this chemical is 835-58-5. Additionally, its product categories are
Other characteristics of the 4-Trifluoromethylphthalic acid can be summarised as followings: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.89; (4)ACD/LogD (pH 7.4): -1.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 45.09 cm3; (15)Molar Volume: 148 cm3; (16)Polarizability: 17.87×10-24cm3; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.581 g/cm3; (19)Flash Point: 166 °C; (20)Enthalpy of Vaporization: 62.85 kJ/mol; (21)Boiling Point: 350.9 °C at 760 mmHg; (22)Vapour Pressure: 1.59E-05 mmHg at 25°C.
Production method of this chemical: The 4-Trifluoromethylphthalic acid could be obtained by the reactant of 1,2-dimethyl-4-trifluoromethylbenzene. This reaction needs the reagents of CrO3, H2SO4 conc, and the solvent of acetic acid. The yield is 82 %. In addition, this reaction should be taken for 4 hours at the temperature of 15-40 °C.
You can still convert the following datas into molecular structure:
1.SMILES: FC(F)(F)c1cc(c(C(=O)O)cc1)C(=O)O
2.InChI: InChI=1/C9H5F3O4/c10-9(11,12)4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16)
3.InChIKey: VNLYHYHJIXGBFX-UHFFFAOYAN