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| CAS No.: | 14919-17-6 |
|---|---|
| Name: | BENZENE-1,2,4,5-D4 |
| Molecular Structure: | |
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| Formula: | C6H2D4 |
| Molecular Weight: | 82.0819 |
| Synonyms: | 1,2,4,5-Tetradeuterobenzene;p-Benzene-d4; |
| Density: | 0.918 g/cm3 |
| Boiling Point: | 78.834 °C at 760 mmHg |
| PSA: | 0.00000 |
| LogP: | 1.68660 |
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Specification
This chemical is called Benzene-1,2,4,5-d4, and its systematic name is 1,2,4,5-tetradeuteriobenzene. With the molecular formula of C6H2D4, its molecular weight is 82.14. The CAS registry number of this chemical is 14919-17-6.
Other characteristics of the Benzene-1,2,4,5-d4 can be summarised as followings: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.177; (4)ACD/LogD (pH 7.4): 2.177; (5)ACD/BCF (pH 5.5): 26.569; (6)ACD/BCF (pH 7.4): 26.569; (7)ACD/KOC (pH 5.5): 364.065; (8)ACD/KOC (pH 7.4): 364.065; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.499; (13)Molar Refractivity: 26.253 cm3; (14)Molar Volume: 89.434 cm3; (15)Polarizability: 10.407×10-24cm3; (16)Surface Tension: 28.853 dyne/cm; (17)Density: 0.918 g/cm3; (18)Flash Point: °C; (19)Enthalpy of Vaporization: 30.72 kJ/mol; (20)Boiling Point: 78.834 °C at 760 mmHg; (21)Vapour Pressure: 100.919 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [2H]c1cc(c(cc1[2H])[2H])[2H]
2.InChI: InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,5D,6D
3.InChIKey: UHOVQNZJYSORNB-NMRLXUNGES