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| CAS No.: | 1076-07-9 |
|---|---|
| Name: | PHENYLACETIC-2,2-D2 ACID |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C8H6D2O2 |
| Molecular Weight: | 138.134 |
| Synonyms: | Phenylacetic acid-α,α-d2;Acetic-d2 acid, phenyl- (7CI,8CI);Phenyl(2H2 )acetic acid;Phenylacetic-2,2-d2 Acid; |
| Density: | 1.182g/cm3 |
| Melting Point: | 76-78 °C |
| Boiling Point: | 265.5°C at 760 mmHg |
| Flash Point: | 156.2°C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 1.31370 |
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Specification
The Benzeneacetic-d2 acid, with the CAS registry number 1076-07-9, is also known as Phenylacetic acid-α,α-d2. This chemical's molecular formula is C8H6D2O2 and molecular weight is 138.16. What's more, its systematic name is 2,2-dideuterio-2-phenyl-acetic acid.
Physical properties of Benzeneacetic-d2 acid are: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 37.3 Å2; (7)Index of Refraction: 1.552; (8)Molar Refractivity: 37.36 cm3; (9)Molar Volume: 116.8 cm3; (10)Surface Tension: 46.7 dyne/cm; (11)Density: 1.182 g/cm3; (12)Flash Point: 156.2 °C; (13)Enthalpy of Vaporization: 53.18 kJ/mol; (14)Boiling Point: 265.5 °C at 760 mmHg; (15)Vapour Pressure: 0.00456 mmHg at 25°C.
Preparation: this chemical can be prepared by phenylacetic acid at the temperature of 200 °C. This reaction will need solvent D2O with the reaction time of 9 hours. The yield is about 98%.
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Uses of Benzeneacetic-d2 acid: it can be used to produce 2,2-dideuterio-2-phenyl-ethanol at the ambient temperature. It will need reagent LiAlH4 and solvent tetrahydrofuran. The yield is about 80%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])(C(O)=O)c1ccccc1
(2)InChI: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/i6D2
(3)InChIKey: WLJVXDMOQOGPHL-NCYHJHSESA-N