MALONIC-D2 ACID-D2

The CAS registry number of Propanedioic-2,2-d₂ acid-1,3-d₂ is 813-56-9. It belongs to the product categories of Alphabetical Listings; Stable Isotopes. This chemical is also named as Malonic acid-d₄. Its EINECS registry number is 212-385-4. In addition, its molecular formula is C₃D₄O₄ and molecular weight is 108.09. Its IUPAC name is called dideuterio 2,2-dideuteriopropanedioate.

Physical properties about Propanedioic-2,2-d₂ acid-1,3-d₂ are: (1)ACD/LogP: -0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.35; (4)ACD/LogD (pH 7.4): -5.24; (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: 2; (12)Index of Refraction: 1.478; (13)Molar Refractivity: 19.07 cm³; (14)Molar Volume: 67.3 cm³; (15)Surface Tension: 70.5 dyne/cm; (16)Density: 1.605 g/cm³; (17)Flash Point: 201.9 °C; (18)Enthalpy of Vaporization: 69.8 kJ/mol; (19)Boiling Point: 386.8 °C at 760 mmHg.

Preparation: this chemical can be prepared by O-deuterio-methanol and tetradeuterio-malonic acid. This reaction will need reagent (2H₂)sulfuric acid and solvents CH₂Cl₂, D₂O. The reaction time is 2 hours with reaction temperature of 130 °C. The yield is about 71 %.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. 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, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[2H])C([2H])([2H])C(=O)O[2H]
(2)InChI: InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1D2/hD2
(3)InChIKey: OFOBLEOULBTSOW-BGOGGDMHEW