DL-BENZYLSUCCINIC ACID

The Butanedioic acid,2-(phenylmethyl)- is an organic compound with the formula C₁₁H₁₂O₄. The IUPAC name of this chemical is 2-benzylbutanedioic acid. With the CAS registry number 36092-42-9, it is also named as Benzyl butanedioic acid. The product's categories are Pharmaceutical Material and Intermeidates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Inhibitors; C11 to C12; Carbonyl Compounds; Carboxylic Acids. Besides, it is an off-white solid, which should be stored in a closed cool and dry place.

Physical properties about Butanedioic acid,2-(phenylmethyl)- are: (1)ACD/LogP: 1.60; (2)ACD/LogD (pH 5.5): -0.46; (3)ACD/LogD (pH 7.4): -3.07; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.53; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 52.6 Å²; (12)Index of Refraction: 1.567; (13)Molar Refractivity: 52.78 cm³; (14)Molar Volume: 161.3 cm³; (15)Polarizability: 20.92×10^-24cm³; (16)Surface Tension: 57.3 dyne/cm; (17)Density: 1.29 g/cm³; (18)Flash Point: 168.4 °C; (19)Enthalpy of Vaporization: 60.6 kJ/mol; (20)Boiling Point: 331.4 °C at 760 mmHg; (21)Vapour Pressure: 6.23E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by benzyl-succinic acid dimethyl ester. This reaction will need reagent aq. NaOH and solvent ethanol. The reaction time is 5 hours by heating. The yield is about 75%.

Uses of Butanedioic acid,2-(phenylmethyl)-: it can be used to produce benzylsuccinic acid anhydride by heating. It will need reagent CH₃COCl with reaction time of 3 hours. The yield is about 85%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(C(=O)O)Cc1ccccc1
(2)InChI: InChI=1/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
(3)InChIKey: GTOFKXZQQDSVFH-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
(5)Std. InChIKey: GTOFKXZQQDSVFH-UHFFFAOYSA-N