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3-Fluorophenylacetic acid

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Name

3-Fluorophenylacetic acid

EINECS 206-360-7
CAS No. 331-25-9 Density 1.272 g/cm3
PSA 37.30000 LogP 1.45280
Solubility Slightly soluble in chloroform and methanol. Insoluble in water. Melting Point 42-44 °C(lit.)
Formula C8H7FO2 Boiling Point 256.1 °C at 760 mmHg
Molecular Weight 154.141 Flash Point 108.7 °C
Transport Information N/A Appearance White to pale yellow or light beige crystalline
Safety 22-24/25-36-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 331-25-9 (3-Fluorophenylacetic acid) Hazard Symbols IrritantXi
Synonyms

2-(3-Fluorophenyl)acetic acid;(3-Fluorophenyl)acetic acid;

Article Data 17

3-Fluorophenylacetic acid Specification

The (3-Fluorophenyl)acetic acid, with the CAS registry number 331-25-9, is also known as 3-Fluorophenylacetic acid. It belongs to the product categories of Phenylacetic Acid Series; Aromatic Phenylacetic Acids and Derivatives; Fluorobenzene; Phenylacetic Acid; C8; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 206-360-7. This chemical's molecular formula is C8H7FO2 and molecular weight is 154.14. What's more, its IUPAC name is called 2-(3-Fluorophenyl)acetic acid.

Physical properties about (3-Fluorophenyl)acetic acid are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14; (4)ACD/LogD (pH 7.4): -1.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.38; (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: 1.529; (14)Molar Refractivity: 37.36 cm3; (15)Molar Volume: 121 cm3; (16)Surface Tension: 44.5 dyne/cm; (17)Density: 1.272 g/cm3; (18)Flash Point: 108.7 °C; (19)Enthalpy of Vaporization: 52.15 kJ/mol; (20)Boiling Point: 256.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00808 mmHg at 25 °C.

Uses of (3-Fluorophenyl)acetic acid: (1) it is used as medicine intermediates; (2) it is used to produce other chemicals. For example, it is used to produce (m-Fluorophenyl)acetone. The reaction occurs with reagent Lithium bromide and solvents Tetrahydrofuran, Diethyl ether heating for 1 hour. The yield is 97 %.

(3-Fluorophenyl)acetic acid is used to produce (m-Fluorophenyl)acetone.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. The gas of this chemical can not be breathed. Therefore, you should wear suitable protective clothing and avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: C1=CC(=CC(=C1)F)CC(=O)O
(2) InChI: InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
(3) InChIKey: YEAUYVGUXSZCFI-UHFFFAOYSA-N

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