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| CAS No.: | 652-32-4 |
|---|---|
| Name: | 2,3,5,6-TETRAFLUORO-4-METHYLBENZOIC ACID |
| Molecular Structure: | |
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|
|
| Formula: | C8H4F4O2 |
| Molecular Weight: | 208.112 |
| Synonyms: | p-Toluic acid,2,3,5,6-tetrafluoro- (7CI,8CI);2,3,5,6-Tetrafluoro-4-methylbenzoic acid;2,3,5,6-Tetrafluoro-p-toluic acid;NSC 168718; |
| Density: | 1.54 g/cm3 |
| Melting Point: | 173-175 °C |
| Boiling Point: | 255.8 °C at 760 mmHg |
| Flash Point: | 108.5 °C |
| Solubility: | 81.1 mg/L at 25 °C in water |
| Appearance: | white to almost white crystals |
| Hazard Symbols: |
 Xi, C
|
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 37.30000 |
| LogP: | 2.24960 |
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Specification
The IUPAC name of 2,3,5,6-Tetrafluoro-p-toluic acid is 2,3,5,6-tetrafluoro-4-methylbenzoic acid. With the CAS registry number 652-32-4, it is also named as p-Toluic acid, 2,3,5,6-tetrafluoro-. The product's categories are C8; Carbonyl Compounds; Carboxylic Acids. Besides, it is white to almost white crystals, which should be stored in sealed containers in a cool, dry place from oxidizing agents. In addition, its molecular formula is C8H4F4O2 and its molecular weight is 208.11.
The other characteristics of 2,3,5,6-Tetrafluoro-p-toluic acid can be summarized as: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): -0.3; (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: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.474; (13)Molar Refractivity: 37.98 cm3; (14)Molar Volume: 135 cm3; (15)Surface Tension: 38 dyne/cm; (16)Density: 1.54 g/cm3; (17)Flash Point: 108.5 °C; (18)Melting Point: 173-175 °C; (19)Water Solubility: 81.1 mg/L at 25 °C; (20)Enthalpy of Vaporization: 52.12 kJ/mol; (21)Boiling Point: 255.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00822 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1c(C(=O)O)c(F)c(F)c(c1F)C
(2)InChI: InChI=1/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)
(3)InChIKey: COOULIOYEXBFDT-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)
(5)Std. InChIKey: COOULIOYEXBFDT-UHFFFAOYSA-N