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| CAS No.: | 654-99-9 |
|---|---|
| Name: | 5-FLUORO-2-(TRIFLUOROMETHYL)BENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C8H4F4O2 |
| Molecular Weight: | 208.112 |
| Synonyms: | o-Toluicacid, a,a,a,5-tetrafluoro- (7CI,8CI);2-Trifluoromethyl-5-fluorobenzoic acid;3-Fluoro-6-trifluoromethylbenzoic acid;5-Fluoro-2-trifluoromethylbenzoic acid;Benzoic acid, 5-fluoro-2-(trifluoromethyl)-; |
| EINECS: | -0 |
| Density: | 1.489 g/cm3 |
| Melting Point: | 80-83 °C(lit.) |
| Boiling Point: | 238.2 °C at 760 mmHg |
| Flash Point: | 97.8 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 2.54270 |
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Specification
The Benzoic acid,5-fluoro-2-(trifluoromethyl)-, with the CAS registry number 654-99-9, has the systematic name of 5-fluoro-2-(trifluoromethyl)benzoic acid. It is white to light yellow crystal powder, and belongs to the following product categories: Benzoic acid; C8; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C8H4F4O2.
The characteristics of Benzoic acid,5-fluoro-2-(trifluoromethyl)- are as followings: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): 0.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.42; (8)ACD/KOC (pH 7.4): 1.03; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 38.15 cm3; (15)Molar Volume: 139.6 cm3; (16)Polarizability: 15.12×10-24cm3; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 1.489 g/cm3; (19)Flash Point: 97.8 °C; (20)Enthalpy of Vaporization: 50.2 kJ/mol; (21)Boiling Point: 238.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0235 mmHg at 25°C.
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, gloves and eye/face protection, and 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)c1c(cc(F)cc1)C(=O)O
(2)InChI: InChI=1/C8H4F4O2/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
(3)InChIKey: BRFNBGWEOKQIND-UHFFFAOYAG