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Name |
Benzene, ethyl-2, 2, 2-d3- |
EINECS | N/A |
CAS No. | 2618-00-0 | Density | 0.893 g/cm3 |
PSA | 0.00000 | LogP | 2.24900 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H7D3 | Boiling Point | 136.248 °C at 760 mmHg |
Molecular Weight | 109.144 | Flash Point | 25.941 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Ethyl-beta, beta, beta-d3-benzene; |
Article Data | 1 |
The Benzene, ethyl-2, 2, 2-d3-, with the CAS registry number 2618-00-0, is also known as Ethyl-beta, beta, beta-d3-benzene. This chemical's molecular formula is C8H7D3 and molecular weight is 109.18. What's more, its systematic name is (2, 2, 2-2H3)Ethylbenzene.
Physical properties about Benzene, ethyl-2, 2, 2-d3- are: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.229; (4)ACD/LogD (pH 7.4): 3.229; (5)ACD/BCF (pH 5.5): 167.574; (6)ACD/BCF (pH 7.4): 167.574; (7)ACD/KOC (pH 5.5): 1360.491; (8)ACD/KOC (pH 7.4): 1360.491; (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: 1.497; (14)Molar Refractivity: 35.802 cm3; (15)Molar Volume: 122.251 cm3; (16)Polarizability: 14.193×10-24 cm3; (17)Surface Tension: 29.072 dyne/cm; (18)Density: 0.893 g/cm3; (19)Flash Point: 25.941 °C; (20)Enthalpy of Vaporization: 35.57 kJ/mol; (21)Boiling Point: 136.248 °C at 760 mmHg; (22)Vapour Pressure: 9.213 mmHg at 25 °C.
Preparation of Benzene, ethyl-2, 2, 2-d3-: this chemical is prepared by 2, 2, 2-Trideuterio-1-phenyl-ethanone by heating. This reaction needs reagents AlCl3 and LiAlH4. Meanwhile, it needs solvents CHCl3 and Diethyl ether. The reaction time is 18 hours. The yield is about 76.4 %.
You can still convert the following datas into molecular structure:
(1) SMILES: [2H]C([2H])([2H])Cc1ccccc1
(2) InChI: InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3/i1D3
(3) InChIKey: YNQLUTRBYVCPMQ-FIBGUPNXEJ