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4-Fluoromandelic acid

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Name

4-Fluoromandelic acid

EINECS 206-899-8
CAS No. 395-33-5 Density 1.425 g/cm3
PSA 57.53000 LogP 0.94370
Solubility N/A Melting Point 136-137 °C
Formula C8H7FO3 Boiling Point 322.4 °C at 760 mmHg
Molecular Weight 170.14 Flash Point 148.8 °C
Transport Information N/A Appearance white crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 395-33-5 (4-Fluoromandelic acid) Hazard Symbols IrritantXi
Synonyms

Mandelicacid, p-fluoro- (7CI,8CI);2-(4-Fluorophenyl)-2-hydroxyacetic acid;2-Hydroxy-2-(4-fluorophenyl)acetic acid;NSC 73990;p-Fluoromandelic acid;

Article Data 19

4-Fluoromandelic acid Specification

The 4-Fluoromandelic acid, with the CAS registry number 395-33-5, is also known as (4-fluorophenyl)(hydroxy)acetic acid. Its molecular formula is C8H7FO3 and its IUPAC name is 2-(4-fluorophenyl)-2-hydroxyacetic acid. Additionally, its product categories are Miscellaneous; Benzene Series. 

Other characteristics of the 4-Fluoromandelic acid can be summarised as followings: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.73; (4)ACD/LogD (pH 7.4): -2.72; (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: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 38.89 cm3; (15)Molar Volume: 119.3 cm3; (16)Polarizability: 15.42×10-24cm3; (17)Surface Tension: 57.1 dyne/cm; (18)Density: 1.425 g/cm3; (19)Flash Point: 148.8 °C; (20)Enthalpy of Vaporization: 59.57 kJ/mol; (21)Boiling Point: 322.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000115 mmHg at 25°C.

Uses of the 4-Fluoromandelic acid: It could react with methanol to obtain the (4-fluoro-phenyl)-hydroxy-acetic acid methyl ester. This reaction needs the reagent of 2,2-Dimethoxypropane, and the catalyst of p-Toluenesulfonic acid. The yield is 62 %. In addition, this reaction needs the temperature of 55 °C.

The 4-Fluoromandelic acid could react with methanol to obtain the (4-fluoro-phenyl)-hydroxy-acetic acid methyl ester

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: Fc1ccc(cc1)C(O)C(=O)O
2.InChI: InChI=1/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
3.InChIKey: RWCMOQXHIDWDDJ-UHFFFAOYAQ

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