Benzenepropanoic acid,2-hydroxy- (495-78-3)

The 3-(2-Hydroxyphenyl)propionic acid, with the CAS registry number 495-78-3, is also called 2-hydroxybenzenepropanoic acid. The molecular formula of the chemical is C₉H₁₀O₃. And it belongs to the following product categories: Aromatic Propionic Acids; C9; Carbonyl Compounds; Carboxylic Acids.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/LogD (pH 7.4): -1.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.07; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 43.88 cm³; (15)Molar Volume: 131.8 cm³; (16)Polarizability: 17.39×10^-24cm³; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 1.26 g/cm³; (19)Flash Point: 171.2 °C; (20)Enthalpy of Vaporization: 61.11 kJ/mol; (21)Boiling Point: 335.9 °C at 760 mmHg; (22)Vapour Pressure: 4.56E-05 mmHg at 25°C.

Preparation of 3-(2-Hydroxyphenyl)propionic acid: This chemical can be prepared by p2-hydroxy-trans-cinnamic acid. The reaction will need reagent hydrogen, catelyst Pd/C, and the menstruum ethanol. The reaction time is 90 min and the yield is about 99%. 

Uses of 3-(2-Hydroxyphenyl)propionic acid: It can react with chloromethyl-benzene to produce 3-(2-benzyloxy-phenyl)-propionic acid benzyl ester. This reaction will need reagent K₂CO₃ and KI, and the menstruum acetone. The reaction time is 12 hour with heating, and the yield is about 75%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCc1ccccc1O
(2)InChI: InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
(3)InChIKey: CJBDUOMQLFKVQC-UHFFFAOYAX