The 2-Chloropropane-1,1,1,3,3,3-D6, with the CAS registry number 23197-02-6, is also known as Propane-1,1,1,3,3,3-d6, 2-chloro-. This chemical's molecular formula is C3HClD6 and molecular weight is 84.58. Its systematic name is called 2-Chloro(1,1,1,3,3,3-2H6)propane.
Physical properties of 2-Chloropropane-1,1,1,3,3,3-D6: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.976; (4)ACD/LogD (pH 7.4): 1.976; (5)ACD/BCF (pH 5.5): 18.7; (6)ACD/BCF (pH 7.4): 18.7; (7)ACD/KOC (pH 5.5): 283.141; (8)ACD/KOC (pH 7.4): 283.141; (9)Index of Refraction: 1.379; (10)Molar Refractivity: 20.755 cm3; (11)Molar Volume: 89.817 cm3; (12)Surface Tension: 18.925 dyne/cm; (13)Density: 0.942 g/cm3; (14)Enthalpy of Vaporization: 27.037 kJ/mol; (15)Boiling Point: 37.254 °C at 760 mmHg; (16)Vapour Pressure: 488.791 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])C(C([2H])([2H])[2H])Cl
(2)InChI: InChI=1/C3H7Cl/c1-3(2)4/h3H,1-2H3/i1D3,2D3
(3)InChIKey: ULYZAYCEDJDHCC-WFGJKAKNEO
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