Basic information
- Name:
Benzeneacetic acid,4-fluoro-a-hydroxy-
- Superlist Name:
- 4-Fluoromandelic acid
- CAS No.:
395-33-5
- Molecular Structure:
- Formula:
- C8H7FO3
- Molecular Weight:
- 170.14
- Synonyms:
- Mandelicacid, p-fluoro- (7CI,8CI);2-(4-Fluorophenyl)-2-hydroxyacetic acid;2-Hydroxy-2-(4-fluorophenyl)acetic acid;NSC 73990;p-Fluoromandelic acid;
- EINECS:
- 206-899-8
- Density:
- 1.425 g/cm3
- Melting Point:
- 136-137 °C
- Boiling Point:
- 322.4 °C at 760 mmHg
- Flash Point:
- 148.8 °C
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
- particular:
- particular
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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.
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
