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59164-11-3

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Basic Information
CAS No.: 59164-11-3
Name: CHLOROBENZENE-3,4,5-D3
Article Data: 4
Molecular Structure:
Molecular Structure of 59164-11-3 (CHLOROBENZENE-3,4,5-D3)
Formula: C6H2ClD3
Molecular Weight: 115.58
Synonyms: Benzene-1,2,3-d3, 5-chloro-;
Density: 1.14 g/cm3
Boiling Point: 131.7 °C at 760 mmHg
Flash Point: 23.9 °C
PSA: 0.00000
LogP: 2.34000
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Specification

The Chlorobenzene-3,4,5-D3, with the CAS registry number 59164-11-3, is also known as Benzene-1,2,3-d3, 5-chloro-. This chemical's molecular formula is C6H2ClD3 and molecular weight is 115.58. Its systematic name is called chloro(3,4,5-2H3)benzene.

Physical properties of Chlorobenzene-3,4,5-D3: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 80.94; (6)ACD/BCF (pH 7.4): 80.94; (7)ACD/KOC (pH 5.5): 808.1; (8)ACD/KOC (pH 7.4): 808.1; (9)Index of Refraction: 1.526; (10)Molar Refractivity: 31.14 cm3; (11)Molar Volume: 101.3 cm3; (12)Surface Tension: 33 dyne/cm; (13)Density: 1.14 g/cm3; (14)Flash Point: 23.9 °C; (15)Enthalpy of Vaporization: 35.19 kJ/mol; (16)Boiling Point: 131.7 °C at 760 mmHg; (17)Vapour Pressure: 11.2 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1c([2H])cc(Cl)cc1[2H]
(2)InChI: InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D
(3)InChIKey: MVPPADPHJFYWMZ-CBYSEHNBEM