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Benzene-1,2,3,4-d4, 5,6-di(methyl-d3)-

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Name

Benzene-1,2,3,4-d4, 5,6-di(methyl-d3)-

EINECS 259-942-8
CAS No. 56004-61-6 Density 0.952 g/cm3
PSA 0.00000 LogP 2.30340
Solubility N/A Melting Point -25 °C
Formula C8D10 Boiling Point 145.9 °C at 760 mmHg
Molecular Weight 116.088 Flash Point 28.9 °C
Transport Information UN 1307 3 Appearance clear colorless liquid
Safety 23 Risk Codes 10-20/21-38
Molecular Structure Molecular Structure of 56004-61-6 (O-XYLENE-D10) Hazard Symbols HarmfulXn
Synonyms

Perdeutero-o-xylene;o-Xylene-d10;

Article Data 2

Benzene-1,2,3,4-d4, 5,6-di(methyl-d3)- Specification

The Benzene-1, 2, 3, 4-d4, 5, 6-di(methyl-d3)-, with the CAS registry number 56004-61-6, is also known as o-Xylene-d10. And its EINECS registry number is 259-942-8. This chemical's molecular formula is C8D10 and molecular weight is 116.23. What's more, its IUPAC name is 1, 2, 3, 4-Tetradeuterio-5, 6-bis(trideuteriomethyl)benzene. In addition, it must be stored in airtight containers at -25 °C.

Physical properties about Benzene-1, 2, 3, 4-d4, 5, 6-di(methyl-d3)- are: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.14; (4)ACD/LogD (pH 7.4): 3.14; (5)ACD/BCF (pH 5.5): 142.96; (6)ACD/BCF (pH 7.4): 142.96; (7)ACD/KOC (pH 5.5): 1214.26; (8)ACD/KOC (pH 7.4): 1214.26; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 35.9 cm3; (15)Molar Volume: 121.9 cm3; (16)Polarizability: 14.23×10-24 cm3; (17)Surface Tension: 28.7 dyne/cm; (18)Density: 0.952 g/cm3; (19)Flash Point: 28.9 °C; (20)Enthalpy of Vaporization: 36.24 kJ/mol; (21)Boiling Point: 145.9 °C at 760 mmHg; (22)Vapour Pressure: 5.99 mmHg at 25 °C.

Uses of Benzene-1, 2, 3, 4-d4, 5, 6-di(methyl-d3)-: it is used to produce other chemicals. For example, it is used to produce [4-2H]-1, 2-Bis(dibromodeuteriomethyl)benzene by heating. The reaction needs reagent NBS and solvent CCl4. The reaction time is 3.5 hours. The yield is about 90 %.

Benzene-1, 2, 3, 4-d4, 5, 6-di(methyl-d3)- can be used to produce [4-2H]-1, 2-Bis(dibromodeuteriomethyl)benzene.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to skin. In addition, this chemical is harmful by inhalation, in contact with skin. Besides, the vapour of this chemical can not be breathed. What’s more, this chemical is flammable, and it may catch fire on contacting with an ignition source.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c(c([2H])c([2H])c1[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
(2) InChI: InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3/i1D3,2D3,3D,4D,5D,6D
(3) InChIKey: CTQNGGLPUBDAKN-ZGYYUIREEY

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