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| CAS No.: | 2037-26-5 |
|---|---|
| Name: | TOLUENE-D8 |
| Article Data: | 11 |
| Molecular Structure: | |
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|
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| Formula: | C7D8 |
| Molecular Weight: | 100.077 |
| Synonyms: | Benzene-d5,methyl-d3- (9CI);Toluene-d8 (6CI,7CI,8CI);Perdeuteriotoluene;Benzene-D5-, methyl-D3-;Perdeuterated toluene; |
| EINECS: | 218-009-5 |
| Density: | 0.948 g/cm3 |
| Melting Point: | -84 °C |
| Boiling Point: | 110.602 °C at 760 mmHg |
| Flash Point: | 10 °C |
| Solubility: | Soluble in water.0.5 g/L (20°C) |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 F, Xn, T
|
| Risk Codes: | 11-38-48/20-63-65-67-39/23/24/25 |
| Safety: | 36/37-46-62-45-16-7 |
| Transport Information: | UN 1294 |
| PSA: | 0.00000 |
| LogP: | 1.99500 |
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Specification
The Benzene-1,2,3,4,5-d5,6-(methyl-d3)-, with the CAS registry number 2037-26-5, is also known as Perdeuteriotoluene. It belongs to the product categories of NMR Solvents and Reagents; TSolvents; Alphabetical Listings; Stable Isotopes; Toluene; Alpha Sort; AromaticsVolatiles/Semivolatiles. Its EINECS number is 218-009-5. This chemical's molecular formula is C7D8 and formula weight is 100.19. What's more, its IUPAC name is 1,2,3,4,5-pentadeuterio-6-(trideuteriomethyl)benzene.
Physical properties of Benzene-1,2,3,4,5-d5,6-(methyl-d3)- are: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 2.68; (5)ACD/BCF (pH 5.5): 63.91; (6)ACD/BCF (pH 7.4): 63.91; (7)ACD/KOC (pH 5.5): 682.38; (8)ACD/KOC (pH 7.4): 682.38; (9)Index of Refraction: 1.499; (10)Molar Refractivity: 31.07 cm3; (11)Molar Volume: 105.7 cm3; (12)Surface Tension: 28.8 dyne/cm; (13)Density: 0.947 g/cm3; (14)Flash Point: 10 °C; (15)Enthalpy of Vaporization: 33.48 kJ/mol; (16)Boiling Point: 110.6 °C at 760 mmHg; (17)Vapour Pressure: 27.7 mmHg at 25°C.
Uses of 2-Butyne,1,1,1,4,4,4-hexafluoro-: it can be used to produce d7-4-methylacetophenone by heating. It will need reagent AlCl3 and solvent CS2 with the reaction time of 1 hour. The yield is about 92%.
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When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so you need keep it away from sources of ignition - No smokingand. It is irritating to skin and is harmful as danger of serious damage to health by prolonged exposure through inhalation. It possibly has the risk of harm to the unborn child. It may cause lung damage if swallowed. Its vapours may cause drowsiness and dizziness. It is toxic as danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing and gloves. If swallowed, you should seek medical advice immediately and show this container or label. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). You must also keep container tightly closed.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC=C1
(2)Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])[2H])[2H])[2H]
(3)InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h26H,1H3/i1D3,2D,3D,4D,5D,6D
(4)InChIKey: YXFVVABEGXRONW-JGUCLWPXSA-N