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103-82-2

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Basic Information
CAS No.: 103-82-2
Name: Phenylacetic acid
Molecular Structure:
Molecular Structure of 103-82-2 (Phenylacetic acid)
Formula: C8H8O2
Molecular Weight: 136.15
Synonyms: Aceticacid, phenyl- (6CI,8CI);2-Phenylacetic acid;NSC 125718;PAA;Phenylaceticacid;Phenylethanoic acid;a-Toluic acid;w-Phenylacetic acid;Benzeneacetic acid;
EINECS: 203-148-6
Density: 1.165 g/cm3
Melting Point: 76-78 °C(lit.)
Boiling Point: 265.499 °C at 760 mmHg
Flash Point: 156.213 °C
Solubility: 15 g/L (20°C ) in water
Appearance: White crystals with a honey-like odour
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36-37/39
Transport Information:
PSA: 37.30000
LogP: 1.31370
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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.

Phenylacetic acid 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%.

Phenylacetic acid is used to produce phenyl-acetic acid isopropyl ester by reaction with propan-2-ol.

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:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 2250mg/kg (2250mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
mouse LD50 intraperitoneal 2270mg/kg (2270mg/kg)   Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
mouse LD50 oral 2250mg/kg (2250mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
mouse LD50 subcutaneous 1500mg/kg (1500mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 116, Pg. 154, 1958.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 901, 1975.
rat LD50 intraperitoneal 1600mg/kg (1600mg/kg)   Bollettino Chimico Farmaceutico. Vol. 112, Pg. 53, 1973.
rat LD50 oral 2250mg/kg (2250mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.