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4-Fluoro-3-(trifluoromethyl)benzoic acid

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Name

4-Fluoro-3-(trifluoromethyl)benzoic acid

EINECS N/A
CAS No. 67515-55-3 Density 1.489 g/cm3
PSA 37.30000 LogP 2.54270
Solubility N/A Melting Point 114-116 °C(lit.)
Formula C8H4F4O2 Boiling Point 256.9 °C at 760 mmHg
Molecular Weight 208.112 Flash Point 109.2 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 67515-55-3 (4-Fluoro-3-(trifluoromethyl)benzoic acid) Hazard Symbols IrritantXi
Synonyms

4-Fluoro-3-(trifluoromethyl)benzoic acid;4-Fluoro-3-trifluoromethylbenzoicacid;4-fluoro-3-(trifluoromethyl)benzoic acid;Benzoic acid, 4-fluoro-3-(trifluoromethyl)-;

Article Data 3

4-Fluoro-3-(trifluoromethyl)benzoic acid Specification

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

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