3-PHENYLBUTYRIC ACID

This chemical is called Benzenepropanoic acid, beta-methyl-, and it can also be named as 3-Phenylbutyric acid. With the molecular formula of C₁₀H₁₂O₂, its molecular weight is 164.20. The CAS registry number of this chemical is 4593-90-2. In addition, this chemical should be sealed in the cool and dry plcace.

Other characteristics of the Benzenepropanoic acid, beta-methyl- can be summarised as followings: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): -0.5; (5)ACD/BCF (pH 5.5): 3.49; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 47.66; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 46.63 cm³; (15)Molar Volume: 150.6 cm³; (16)Polarizability: 18.48×10^-24cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.09 g/cm³; (19)Flash Point: 170.2 °C; (20)Enthalpy of Vaporization: 55.68 kJ/mol; (21)Boiling Point: 288 °C at 760 mmHg; (22)Vapour Pressure: 0.00112 mmHg at 25°C.

Production method of this chemical: The Benzenepropanoic acid, beta-methyl- could be obtained by the reactant of 3-phenyl-butyric acid methyl ester. This reaction needs the reagent of aq. NaOH, and the solvent of methanol. The yield is 73 %. In addition, this reaction should be taken for 1 hour. The other condition is heating.

Uses of this chemical: The 3-(4-nitro-phenyl)-butyric acid could be obtained by the reactant of Benzenepropanoic acid, beta-methyl-. This reaction needs the reagents of HNO₃, H₂SO_4.

When you are using this chemical, please be cautious about it as the following: This chemical is flammable. Keep it away from the source of fire. It's iirritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CC(c1ccccc1)C
2.InChI: InChI=1/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
3.InChIKey: ZZEWMYILWXCRHZ-UHFFFAOYAE