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13122-41-3

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Basic Information
CAS No.: 13122-41-3
Name: BROMOBENZENE-2,4,6-D3
Article Data: 4
Molecular Structure:
Molecular Structure of 13122-41-3 (BROMOBENZENE-2,4,6-D3)
Formula: C6H2BrD3
Molecular Weight: 159.986
Synonyms: Benzene-1,3,5-d3,bromo- (6CI,7CI);2,4,6-d3-Bromobenzene;
Density: 1.515 g/cm3
Boiling Point: 154.219 °C at 760 mmHg
Flash Point: 51.111 °C
PSA: 0.00000
LogP: 2.44910
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Specification

The cas register number of 2-Bromobenzene-1,3,5-D3 is 13122-41-3. It also can be called as Bromobenzene-2,4,6-D3 and the Systematic name about this chemical is Bromo(2,4,6-~2~H_3_)benzene.

Physical properties about 2-Bromobenzene-1,3,5-D3 are: (1)ACD/LogP: 2.94; (2)ACD/LogD (pH 5.5): 2.936; (3)ACD/LogD (pH 7.4): 2.936; (4)ACD/BCF (pH 5.5): 100.308; (5)ACD/BCF (pH 7.4): 100.308; (6)ACD/KOC (pH 5.5): 942.254; (7)ACD/KOC (pH 7.4): 942.254; (8)Index of Refraction: 1.556; (9)Molar Refractivity: 33.943 cm3; (10)Molar Volume: 105.618 cm3; (11)Polarizability: 13.456x10-24cm3; (12)Surface Tension: 35.48 dyne/cm; (13)Enthalpy of Vaporization: 37.488 kJ/mol; (14)Vapour Pressure: 4.124 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1cc(c(c(c1)[2H])Br)[2H]
(2)InChI: InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1D,4D,5D
(3)InChIKey: QARVLSVVCXYDNA-NHPOFCFZEB
(4)Std. InChI: InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1D,4D,5D
(5)Std. InChIKey: QARVLSVVCXYDNA-NHPOFCFZSA-N