CAS No.56004-61-6,O-XYLENE-D10 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	56004-61-6
Name:	O-XYLENE-D10
Article Data:	2

Formula:	C₈D₁₀
Molecular Weight:	116.088
Synonyms:	Perdeutero-o-xylene;o-Xylene-d₁₀;
EINECS:	259-942-8
Density:	0.952 g/cm³
Melting Point:	-25 °C
Boiling Point:	145.9 °C at 760 mmHg
Flash Point:	28.9 °C
Appearance:	clear colorless liquid
Hazard Symbols:	Xn
Risk Codes:	10-20/21-38
Safety:	23
Transport Information:	UN 1307 3
PSA:	0.00000
LogP:	2.30340

Total:14 Page 1 of 1 1

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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