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Propanedioic-2,2-d2 acid-1,3-d2

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Name

Propanedioic-2,2-d2 acid-1,3-d2

EINECS 212-385-4
CAS No. 813-56-9 Density 1.605 g/cm3
PSA 74.60000 LogP -0.45430
Solubility 1390 g/l (22 °C) in water Melting Point 132-135 °C (dec.)(lit.)
Formula C3D4O4 Boiling Point 386.8 °C at 760 mmHg
Molecular Weight 108.031 Flash Point 201.9 °C
Transport Information N/A Appearance white crystals
Safety 26-36/37/39 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 813-56-9 (MALONIC-D2 ACID-D2) Hazard Symbols HarmfulXn
Synonyms

Malonic-d2 acid-d2 (6CI,7CI,8CI);Propanedioic-d2 acid-d2 (9CI);Malonic acid-d4;Tetradeuteriomalonic acid;

Article Data 18

Propanedioic-2,2-d2 acid-1,3-d2 Specification

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 %.

Propanedioic-2,2-D2 acid-1,3-D2 can be prepared by O-deuterio-methanol and tetradeuterio-malonic acid

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

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