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19361-62-7

Basic Information
CAS No.: 19361-62-7
Name: STYRENE-D8
Article Data: 6
Molecular Structure:
Molecular Structure of 19361-62-7 (STYRENE-D8)
Formula: C8D8
Molecular Weight: 112.088
Synonyms: Styrene-d8;Perdeuteriostyrene;Perdeuteratedstyrene;
EINECS: 242-995-6
Density: 0.972 g/cm3
Melting Point: -31 °C
Boiling Point: 145.2 °C at 760 mmHg
Flash Point: 31.1 °C
Solubility: It is soluble in water 0.24 g/L (20°C).
Appearance: clear colorless liquid
Hazard Symbols: HarmfulXn
Risk Codes: 10-20-36/38
Safety: 23
Transport Information: UN 2055
PSA: 0.00000
LogP: 2.32960
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  • 19361-62-7               C8D8              STYRENE-D8

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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