-
Name
ETHYL-BETA,BETA,BETA-D3-BENZENE
- EINECS
- CAS No. 2618-00-0
- Article Data1
- CAS DataBase
- Density 0.893 g/cm3
- Solubility
- Melting Point
- Formula C8H7D3
- Boiling Point 136.248 °C at 760 mmHg
- Molecular Weight 109.144
- Flash Point 25.941 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Ethyl-beta, beta, beta-d3-benzene;
- PSA 0.00000
- LogP 2.24900
Benzene, ethyl-2, 2, 2-d3- Specification
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
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