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2-Chloropropane-2-D1

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  • Name 2-Chloropropane-2-D1
  • EINECSN/A
  • CAS No. 53778-42-0
  • Density0.886 g/cm3
  • PSA0.00000
  • LogP1.63360
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC3H6ClD
  • Boiling Point37.254 °C at 760 mmHg
  • Molecular Weight79.5336
  • Flash PointN/A
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 53778-42-0 (2-CHLOROPROPANE-2-D1)
  • Hazard SymbolsN/A
  • SynonymsN/A

2-Chloropropane-2-D1 Specification

The systematic name of 2-Chloropropane-2-D1 is 2-Chloro(2-2H)propane. With the CAS registry number 53778-42-0, it is also named as Propane-2-d,2-chloro-. In addition, its molecular formula is C3H6ClD and molecular weight is 79.55.

The other characteristics of 2-Chloropropane-2-D1 can be summarized as: (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)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.379; (13)Molar Refractivity: 20.755 cm3; (14)Molar Volume: 89.817 cm3; (15)Polarizability: 8.228×10-24cm3; (16)Surface Tension: 18.925 dyne/cm; (17)Density: 0.886 g/cm3; (18)Enthalpy of Vaporization: 27.037 kJ/mol; (19)Boiling Point: 37.254 °C at 760 mmHg; (20)Vapour Pressure: 488.791 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: [2H]C(C)(C)Cl
(2)InChI: InChI=1/C3H7Cl/c1-3(2)4/h3H,1-2H3/i3D
(3)InChIKey: ULYZAYCEDJDHCC-WFVSFCRTEY
(4)Std. InChI: InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3/i3D
(5)Std. InChIKey: ULYZAYCEDJDHCC-WFVSFCRTSA-N

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