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Benzene-1,2,3,4,5-d5, 6-(ethenyl-1,2,2-d3)-

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Benzene-1,2,3,4,5-d5, 6-(ethenyl-1,2,2-d3)-

EINECS 242-995-6
CAS No. 19361-62-7 Density 0.972 g/cm3
PSA 0.00000 LogP 2.32960
Solubility It is soluble in water 0.24 g/L (20°C). Melting Point -31 °C
Formula C8D8 Boiling Point 145.2 °C at 760 mmHg
Molecular Weight 112.088 Flash Point 31.1 °C
Transport Information UN 2055 Appearance clear colorless liquid
Safety 23 Risk Codes 10-20-36/38
Molecular Structure Molecular Structure of 19361-62-7 (STYRENE-D8) Hazard Symbols HarmfulXn
Synonyms

Styrene-d8;Perdeuteriostyrene;Perdeuteratedstyrene;

Article Data 6

Benzene-1,2,3,4,5-d5, 6-(ethenyl-1,2,2-d3)- Specification

The Benzene-1, 2, 3, 4, 5-d5, 6-(ethenyl-1, 2, 2-d3)-, with the CAS registry number 19361-62-7, is also known as Styrene-d8. And its EINECS registry number is 242-995-6. This chemical's molecular formula is C8D8 and molecular weight is 112.2. What's more, its IUPAC name is 1, 2, 3, 4, 5-Pentadeuterio-6-(1, 2, 2-trideuterioethenyl)benzene. In addition, it must be stored in airtight containers at 0-6 °C and placed in a dry, ventilated place at room temperature. Meanwhile, it should be kept away from light, oxidant.

Physical properties about Benzene-1, 2, 3, 4, 5-d5, 6-(ethenyl-1, 2, 2-d3)- are: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 66.34; (6)ACD/BCF (pH 7.4): 66.34; (7)ACD/KOC (pH 5.5): 700.87; (8)ACD/KOC (pH 7.4): 700.87; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 37.17 cm3; (15)Molar Volume: 115.3 cm3; (16)Polarizability: 14.73×10-24 cm3; (17)Surface Tension: 30.9 dyne/cm; (18)Density: 0.972 g/cm3; (19)Flash Point: 31.1 °C; (20)Enthalpy of Vaporization: 36.65 kJ/mol; (21)Boiling Point: 145.2 °C at 760 mmHg; (22)Vapour Pressure: 6.21 mmHg at 25 °C.

Uses of Benzene-1, 2, 3, 4, 5-d5, 6-(ethenyl-1, 2, 2-d3)-: it is used to produce other chemicals. For example, it is used to produce C16H12D8. This reaction needs reagents n-BuLi and (2, 6-Di-iPr-C6H3-O)2TiCl2. Meanwhile, it needs solvents Benzene and Hexane. The reaction time is 1 weeks with reaction temperature of 20 °C. The yield is about 39 %.

Benzene-1, 2, 3, 4, 5-d5, 6-(ethenyl-1, 2, 2-d3)- can react with Cycloocta-1c, 3c-diene to get C16H12D8.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes and skin. In addition, this chemical is harmful by inhalation. Besides, the dust 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([2H])c([2H])c([2H])c1[2H])C(\[2H])=C(/[2H])[2H]
(2) InChI: InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/i1D2,2D,3D,4D,5D,6D,7D
(3) InChIKey: PPBRXRYQALVLMV-GDALLCCDER

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