103-82-2

Reported in EPA TSCA Inventory.

The Phenylacetic acid with CAS registry number of 103-82-2 is also known as Benzeneacetic acid. The IUPAC name is 2-Phenylacetic acid. Its EINECS registry number is 203-148-6. In addition, the formula is C₈H₈O₂ and the molecular weight is 136.15. This chemical is a white crystals with a honey-like odour that slightly soluble in cold water, soluble in alcohol, ether, acetone, sodium carbonate and ammonia solution. It may cause inflammation to the skin or other mucous membranes and should be sealed in ventilated, cool place away from fire, heat, oxidants. What's more, this chemical is used as intermediates for pharmaceuticals, pesticides, spices and other organic synthesis.

Physical properties about Phenylacetic acid are: (1)ACD/LogP: 1.35; (2)ACD/LogD (pH 7.4): -2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 9; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.552; (11)Molar Refractivity: 37.367 cm³; (12)Molar Volume: 116.876 cm³; (13)Surface Tension: 46.782 dyne/cm; (14)Density: 1.165 g/cm³; (15)Flash Point: 156.213 °C; (16)Enthalpy of Vaporization: 53.184 kJ/mol; (17)Boiling Point: 265.499 °C at 760 mmHg; (18)Vapour Pressure: 0.005 mmHg at 25 °C.

Preparation of Phenylacetic acid: it is prepared by the hydrolysis of benzyl cyanide.

Uses of Phenylacetic acid: it is used to produce phenyl-acetic acid isopropyl ester by reaction with propan-2-ol. The reaction occurs with reagent silica chloride and other condition of heating for 6 hours. The yield is about 93%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C=C1)CC(=O)O
2. InChI: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
3. InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N

The toxicity data is as follows: