Propanedioic acid,2-(phenylmethyl)- (616-75-1)

The Benzylmalonic acid, with the CAS registry number 616-75-1, is also known as 1,1-Ethanedicarboxylic acid, 2-phenyl- and 2-Benzylmalonic acid. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. Its EINECS registry number is 210-491-5. This chemical's molecular formula is C₁₀H₁₀O₄ and molecular weight is 194.18. What's more, both its IUPAC name and systematic name are the same which is called 2-Benzylpropanedioic acid. This chemical is colourless to white crystals or crystalline powder.

Physical properties about this chemical are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): -3.07; (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: 52.6 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 48.15 cm³; (15)Molar Volume: 144.8 cm³; (16)Surface Tension: 60.6 dyne/cm; (17)Density: 1.34 g/cm³; (18)Flash Point: 196.8 °C; (19)Melting Point : 118-122 °C; (20)Enthalpy of Vaporization: 66.06 kJ/mol; (21)Boiling Point: 378.4 °C at 760 mmHg; (22)Vapour Pressure: 2.12E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by carbon dioxide and (trans-2-bromo-vinyl)-benzene. This reaction will need reagent Et₄NOTs, Ph₃P and solvent dimethylformamide. The yield is about 36%.

Uses of Benzylmalonic acid: it can be used to produce 3-phenyl-propionic acid. This reaction is a kind of decarboxylation. It will need solvent H₂O with reaction time of 15 mins. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. Besides, it irritates to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)C(=O)O
(2)InChI: InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)
(3)InChIKey: JAEJSNFTJMYIEF-UHFFFAOYSA-N

The toxicity data is as follows: