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3,5-Difluorophenylacetic acid

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Name

3,5-Difluorophenylacetic acid

EINECS -0
CAS No. 105184-38-1 Density 1.373 g/cm3
PSA 37.30000 LogP 1.59190
Solubility N/A Melting Point 68-70 °C
Formula C8H6F2O2 Boiling Point 245 °C at 760 mmHg
Molecular Weight 172.131 Flash Point 102 °C
Transport Information N/A Appearance white solid
Safety 26-26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 105184-38-1 (3,5-Difluorophenylacetic acid) Hazard Symbols IrritantXi
Synonyms

2-(3,5-Difluorophenyl)aceticacid;3,5-Difluorobenzeneacetic acid;

Article Data 4

3,5-Difluorophenylacetic acid Specification

The CAS registry number of 3,5-Difluorophenylacetic acid is 105184-38-1. The IUPAC name is 2-(3,5-difluorophenyl)acetic acid. In addition, the molecular formula is C8H6F2O2. What's more, it is a kind of light yellow crystalline powder and belongs to the classes of Aromatic Phenylacetic Acids and Derivatives; Phenylacetic Acid; Miscellaneous. Besides, it is mainly used as intermediates of medicine, pesticide and materials of liquid crystal.

Physical properties about this chemical are: (1)ACD/LogP: 1.65; (2)ACD/LogD (pH 5.5): 0.03; (3)ACD/LogD (pH 7.4): -1.66; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.57; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.508; (13)Molar Refractivity: 37.35 cm3; (14)Molar Volume: 125.2 cm3; (15)Polarizability: 14.8 ×10-24cm3; (16)Surface Tension: 42.4 dyne/cm; (17)Density: 1.373 g/cm3; (18)Flash Point: 102 °C; (19)Enthalpy of Vaporization: 50.94 kJ/mol; (20)Boiling Point: 245 °C at 760 mmHg; (21)Vapour Pressure: 0.0157 mmHg at 25°C.

Preparation of 3,5-Difluorophenylacetic acid: it can be prepared by ethyl cyano(3,5-difluorophenyl)acetate. This reaction will need reagent aq. NaOH. The reaction time is 18 hours at reaction temperature of 95-100 °C. The yield is about 99%.

3,5-Difluorophenylacetic acid can be prepared by ethyl cyano(3,5-difluorophenyl)acetate

Uses of 3,5-Difluorophenylacetic acid: it can react with ethanol to get ethyl (3,5-difluorophenyl)acetate. This reaction will need reagent H2SO4 and solvent ethanol. The reaction time is 6 hours with ambient temperature. The yield is about 96.7%.

3,5-Difluorophenylacetic acid can react with ethanol to get ethyl (3,5-difluorophenyl)acetate

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. You should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(cc(F)c1)CC(=O)O
(2)InChI: InChI=1/C8H6F2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
(3)InChIKey: IGGNSAVLXJKCNH-UHFFFAOYAY

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