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CAS No.: | 67515-55-3 |
---|---|
Name: | 4-Fluoro-3-(trifluoromethyl)benzoic acid |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H4F4O2 |
Molecular Weight: | 208.112 |
Synonyms: | 4-Fluoro-3-(trifluoromethyl)benzoic acid;4-Fluoro-3-trifluoromethylbenzoicacid;4-fluoro-3-(trifluoromethyl)benzoic acid;Benzoic acid, 4-fluoro-3-(trifluoromethyl)-; |
Density: | 1.489 g/cm3 |
Melting Point: | 114-116 °C(lit.) |
Boiling Point: | 256.9 °C at 760 mmHg |
Flash Point: | 109.2 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 37.30000 |
LogP: | 2.54270 |
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The Benzoic acid,4-fluoro-3-(trifluoromethyl)-, with the CAS registry number 67515-55-3, has the systematic name and IUPAC name of 4-fluoro-3-(trifluoromethyl)benzoic acid. It belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; C8; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C8H4F4O2.
The characteristics of Benzoic acid,4-fluoro-3-(trifluoromethyl)- are as followings: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 2.43; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.57; (8)ACD/KOC (pH 7.4): 1.12; (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: 109.2 °C; (20)Enthalpy of Vaporization: 52.24 kJ/mol; (21)Boiling Point: 256.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00769 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, and if 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)c1cc(ccc1F)C(=O)O
(2)InChI: InChI=1/C8H4F4O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)
(3)InChIKey: WZBPZYCJUADXRS-UHFFFAOYAN