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Benzene,1,3-di(methyl-d3)-2-nitro- (9CI)

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Name

Benzene,1,3-di(methyl-d3)-2-nitro- (9CI)

EINECS N/A
CAS No. 285138-83-2 Density 1.174 g/cm3
PSA 45.82000 LogP 2.73480
Solubility N/A Melting Point 14-16 °C(lit.)
Formula C8H3D6NO2 Boiling Point 224.4 °C at 760 mmHg
Molecular Weight 157.2 Flash Point 87.8 °C
Transport Information N/A Appearance N/A
Safety 61 Risk Codes 51/53
Molecular Structure Molecular Structure of 285138-83-2 (2,6-DIMETHYL-D6-NITROBENZENE) Hazard Symbols N
Synonyms

C8H3D6NO2;benzene, 1,3-di(methyl-d3)-2-nitro-;

 

Benzene,1,3-di(methyl-d3)-2-nitro- (9CI) Specification

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

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