Benzeneacetic acid, a-hydroxy-4-methoxy-, (aS)- (75172-66-6)

The L-4-Methoxymandelic acid, with the CAS registry number 75172-66-6, has the systematic name of hydroxy(4-methoxyphenyl)acetic acid. It is a kind of organics, and should be stored at dry and cool environment. The molecular formula of the chemical is C₉H₁₀O₄.

The characteristics of L-4-Methoxymandelic acid are as followings: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.64; (4)ACD/LogD (pH 7.4): -2.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 45.58 cm³; (15)Molar Volume: 139.1 cm³; (16)Polarizability: 18.07×10^-24cm³; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.309 g/cm³; (19)Flash Point: 152.6 °C; (20)Enthalpy of Vaporization: 65.12 kJ/mol; (21)Boiling Point: 370.4 °C at 760 mmHg; (22)Vapour Pressure: 3.86E-06 mmHg at 25°C.   

Preparation of L-4-Methoxymandelic acid: This chemical can be prepared by 3-(4-methoxy-phenyl)-oxirane-2,2-dicarbonitrile. The reaction will need reagent H₂O, and the menstruum dioxane. The reaction time is 24 hours with heating, and the yield is about 68%. 

Uses of L-4-Methoxymandelic acid: It can react with methanol to produce methyl 2-hydroxy-2-(4-methoxyphenyl)acetate. This reaction will need reagent 2,2-Dimethoxypropane, and the catalyst p-Toluenesulfonic acid. The reaction temperature is 55°C, and the yield is about 63%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(O)c1ccc(OC)cc1
(2)InChI: InChI=1/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)
(3)InChIKey: ITECRQOOEQWFPE-UHFFFAOYAL