CAS No.1578-63-8,ALPHA-FLUOROPHENYLACETIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1578-63-8
Name:	ALPHA-FLUOROPHENYLACETIC ACID
Article Data:	29

Formula:	C₈H₇FO₂
Molecular Weight:	154.141
Synonyms:	Aceticacid, fluorophenyl- (6CI,7CI,8CI);2-Fluoro-2-phenylacetic acid;a-Fluorobenzeneacetic acid;a-Fluorophenylacetic acid;Fluoro(phenyl)acetic acid;
EINECS:	216-420-4
Density:	1.252 g/cm³
Melting Point:	82-85 °C
Boiling Point:	261.7 °C at 760 mmHg
Flash Point:	112.1 °C
Appearance:	white to slightly yellow crystalline powder
Hazard Symbols:	T,Xi
Risk Codes:	23/24/25
Safety:	45-38-36/37/39-28A
PSA:	37.30000
LogP:	1.78180

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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^-24cm³; (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.

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