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93952-12-6

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Basic Information
CAS No.: 93952-12-6
Name: DIETHYL PHTHALATE (RING-D4)
Article Data: 2
Molecular Structure:
Molecular Structure of 93952-12-6 (DIETHYL PHTHALATE (RING-D4))
Formula: C12H10D4O4
Molecular Weight: 226.209
Synonyms: DIETHYL PHTHALATE-3,4,5,6-D4;DIETHYL PHTHALATE-D4;DIETHYL PHTHALATE (RING-D4);DIETHYL PHTHALATE-3,4,5,6-D4, 98 ATOM % D;Phthalic acid, bis-ethyl ester D4;1,2-Benzenedicarboxylic Acid-d4 1,2-Diethyl Ester;1,2-Benzenedicarboxylic-d4 Acid Diethyl Ester;Anozol-d4
Density: 1.141 g/cm3
Melting Point: -3 °C(lit.)
Boiling Point: 294 °C at 760 mmHg
Flash Point: 160 °C
PSA: 52.60000
LogP: 2.04000
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Specification

The 1,2-Benzene-3,4,5,6-d4-dicarboxylicacid, diethyl ester (9CI), with the CAS registry number 93952-12-6, belongs to the product categories of Alphabetical Listings; Stable Isotopes; Analytical Standards; Aromatics Labeled Standards; Chemical Class; D; Deuterium Alphabetic; DID - DINAnalytical Standards; EstersAnalytical Standards; Food Residue Analysis; Labeled Standards; Neats Food & Beverage Standards; Phthalates Analytical Standards; Plasticizers More...Close...; Type of Labeling. This chemical's molecular formula is C12H10D4O4 and molecular weight is 226.26. Its systematic name is called diethyl (2H4)benzene-1,2-dicarboxylate. The product should be sealed and stored in cool and dry place.

Physical properties of 1,2-Benzene-3,4,5,6-d4-dicarboxylicacid, diethyl ester (9CI): (1)ACD/LogP: 2.70; (2)ACD/LogD (pH 5.5): 2.7; (3)ACD/LogD (pH 7.4): 2.7; (4)ACD/BCF (pH 5.5): 66.38; (5)ACD/BCF (pH 7.4): 66.38; (6)ACD/KOC (pH 5.5): 701.19; (7)ACD/KOC (pH 7.4): 701.19; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.507; (11)Molar Refractivity: 59.06 cm3; (12)Molar Volume: 198.2 cm3; (13)Surface Tension: 39.3 dyne/cm; (14)Density: 1.141 g/cm3; (15)Flash Point: 160 °C; (16)Enthalpy of Vaporization: 53.36 kJ/mol; (17)Boiling Point: 294 °C at 760 mmHg; (18)Vapour Pressure: 0.00167 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1c(c(c([2H])c([2H])c1[2H])C(=O)OCC)C(=O)OCC
(2)InChI: InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3/i5D,6D,7D,8D
(3)InChIKey: FLKPEMZONWLCSK-KDWZCNHSEN