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CAS No.: | 285138-83-2 |
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Name: | 2,6-DIMETHYL-D6-NITROBENZENE |
Molecular Structure: | |
Formula: | C8H3D6NO2 |
Molecular Weight: | 157.2 |
Synonyms: | C8H3D6NO2;benzene, 1,3-di(methyl-d3)-2-nitro-; |
Density: | 1.174 g/cm3 |
Melting Point: | 14-16 °C(lit.) |
Boiling Point: | 224.4 °C at 760 mmHg |
Flash Point: | 87.8 °C |
Hazard Symbols: | N |
Risk Codes: | 51/53 |
Safety: | 61 |
PSA: | 45.82000 |
LogP: | 2.73480 |
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The Benzene,1,3-di(methyl-d3)-2-nitro- (9CI), with the CAS registry number 285138-83-2, is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H3D6NO2.
The characteristics of Benzene,1,3-di(methyl-d3)-2-nitro- (9CI) are as followings: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 2.87; (5)ACD/BCF (pH 5.5): 89.13; (6)ACD/BCF (pH 7.4): 89.13; (7)ACD/KOC (pH 5.5): 865.86; (8)ACD/KOC (pH 7.4): 865.86; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 42.44 cm3; (15)Molar Volume: 133.8 cm3; (16)Polarizability: 16.82×10-24cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.174 g/cm3; (19)Flash Point: 87.8 °C; (20)Enthalpy of Vaporization: 44.22 kJ/mol; (21)Boiling Point: 224.4 °C at 760 mmHg; (22)Vapour Pressure: 0.136 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]C([2H])([2H])c1cccc(c1[N+]([O-])=O)C([2H])([2H])[2H]
(2)InChI: InChI=1/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3/i1D3,2D3
(3)InChIKey: HDFQKJQEWGVKCQ-WFGJKAKNED