2-Phenylbutyric acid

Reported in EPA TSCA Inventory.

The 2-Phenylbutyric acid is an organic compound with the formula C₁₀H₁₂O₂. The IUPAC name of this chemical is 2-phenylbutanoic acid. With the CAS registry number 90-27-7, it is also named as a-Ethylbenzeneacetic acid. The product's category is Organic acids. Besides, it is a white to yellowish adhering crystal, which should be stored in a closed and cool place. It is used for organic synthesis.

Physical properties about 2-Phenylbutyric acid are: (1)ACD/LogP: 2.38 ; (2)ACD/LogD (pH 5.5): 1.2; (3)ACD/LogD (pH 7.4): -0.59; (4)ACD/BCF (pH 5.5): 2.49; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 30.78; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.531; (13)Molar Refractivity: 46.63 cm³; (14)Molar Volume: 150.6 cm³; (15)Polarizability: 18.48×10^-24cm³; (16)Surface Tension: 42.1 dyne/cm; (17)Density: 1.09 g/cm³; (18)Flash Point: 170.2 °C; (19)Enthalpy of Vaporization: 54.01 kJ/mol; (20)Boiling Point: 272.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00288 mmHg at 25°C.

Preparation: this chemical can be prepared by diphenyl N-[2-phenyl-1-(1-pyrrolidinyl)butylidene]phosphoramidate. This reaction will need reagent potassium hydroxide and solvent ethane-1,2-diol. The reaction time is 6 hours by heating. The yield is about 91%.

Uses of 2-Phenylbutyric acid: it can be used to produce 2-phenyl-butyric acid ethyl ester by heating. It will need reagent conc. H₂SO₄ with reaction time of 5 hours. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. When you are using it, wear suitable protective clothing and do not breathe dust.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(c1ccccc1)CC
(2)InChI: InChI=1/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
(3)InChIKey: OFJWFSNDPCAWDK-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
(5)Std. InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1320mg/kg (1320mg/kg)		Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
mouse	LD50	intravenous	320mg/kg (320mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03832,
mouse	LD50	oral	1154mg/kg (1154mg/kg)		Bollettino Chimico Farmaceutico. Vol. 100, Pg. 143, 1961.
mouse	LD50	subcutaneous	800mg/kg (800mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 116, Pg. 154, 1958.
mouse	LD50	unreported	1060mg/kg (1060mg/kg)		Farmaco, Edizione Scientifica. Vol. 16, Pg. 23, 1961.