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Fluorophenylacetic acid

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Name

Fluorophenylacetic acid

EINECS 216-420-4
CAS No. 1578-63-8 Density 1.252 g/cm3
PSA 37.30000 LogP 1.78180
Solubility N/A Melting Point 82-85 °C
Formula C8H7FO2 Boiling Point 261.7 °C at 760 mmHg
Molecular Weight 154.141 Flash Point 112.1 °C
Transport Information N/A Appearance white to slightly yellow crystalline powder
Safety 45-38-36/37/39-28A Risk Codes 23/24/25
Molecular Structure Molecular Structure of 1578-63-8 (ALPHA-FLUOROPHENYLACETIC ACID) Hazard Symbols ToxicT,IrritantXi
Synonyms

Aceticacid, fluorophenyl- (6CI,7CI,8CI);2-Fluoro-2-phenylacetic acid;a-Fluorobenzeneacetic acid;a-Fluorophenylacetic acid;Fluoro(phenyl)acetic acid;

Article Data 29

Fluorophenylacetic acid Specification

This chemical is called Benzeneacetic acid, a-fluoro-, and it can also be named as 2-Fluoro-2-phenylacetic acid. With the molecular formula of C8H7FO2, its molecular weight is 154.14. The CAS registry number of this chemical is 1578-63-8, and its EINECS number is 216-420-4. Additionally, this chemical should be sealed at the temperature of 0-6°C. 

Other characteristics of the Benzeneacetic acid, a-fluoro- can be summarised as follows: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.3; (4)ACD/LogD (pH 7.4): -1.82; (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: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 37.53 cm3; (15)Molar Volume: 123 cm3; (16)Polarizability: 14.87×10-24 cm3; (17)Surface Tension: 42.2 dyne/cm; (18)Density: 1.252 g/cm3; (19)Flash Point: 112.1 °C; (20)Enthalpy of Vaporization: 52.76 kJ/mol; (21)Boiling Point: 261.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00577 mmHg at 25°C.

Production method of this chemical: The Benzeneacetic acid, a-fluoro- could be obtained by the reactant of Bis(trimethylsilyl)-phenylketenacetal. This reaction needs the reagent of N-fluoro-2,4,6-trimethylpyridinium triflate, and the solvent of CH2Cl2. The yield is 68 %. In addition, this reaction should be taken for 2 hours. The other condition is ambient temperature.

The Benzeneacetic acid, a-fluoro- could be obtained by the reactant of Bis(trimethylsilyl)-phenylketenacetal.

Uses of this chemical: The Fluoro-phenyl-acetyl chloride could be obtained by the reactant of Benzeneacetic acid, a-fluoro-. This reaction needs the reagent of SOCl2, and the solvent of benzene. This reaction should be taken for 1 hour. The other condition is heating.

The Fluoro-phenyl-acetyl chloride could be obtained by the reactant of Benzeneacetic acid, a-fluoro-.

When you are using this chemical, please be cautious about it as follows: It is toxic by inhalation, in contact with skin and if swallowed. When you use it, you should wear suitable protective clothing, gloves and eye/face protection. In case of insufficient ventilation, wear suitable respiratory equipment. After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer). Besides, in case of accident or if you feel unwell, seek medical advice immediately (show label where possible). 

You can still convert the following datas into molecular structure:
1.SMILES: FC(C(=O)O)c1ccccc1
2.InChI: InChI=1/C8H7FO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
3.InChIKey: ATPPNMLQNZHDOG-UHFFFAOYAC

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