Product Name

  • Name

    CYCLODODECYL ISOTHIOCYANATE

  • EINECS
  • CAS No. 59037-64-8
  • Density 0.99 g/cm3
  • Solubility
  • Melting Point
  • Formula C13H23NS
  • Boiling Point 340 °C at 760 mmHg
  • Molecular Weight 225.39
  • Flash Point 167.7 °C
  • Transport Information UN 2810
  • Appearance
  • Safety
  • Risk Codes R22; R36/38
  • Molecular Structure Molecular Structure of 59037-64-8 (CYCLODODECYL ISOTHIOCYANATE)
  • Hazard Symbols R22:Harmful if swallowed.; R36/38:Irritating to eyes and skin.;
  • Synonyms Cyclododecylisothiocyanate;NSC 129254;
  • PSA 44.45000
  • LogP 4.76250

Cyclododecane,isothiocyanato- Specification

The Cyclododecane, isothiocyanato-, with the CAS registry number of 59037-64-8, is also known as Cyclododecyl isothiocyanate. This chemical's molecular formula is C13H23NS and molecular weight is 225.39. What's more, its IUPAC name is Isothiocyanatocyclododecane. In addition, it must be stored in airtight containers under dry gas protection and placed in a dry, cool, ventilated place. Meanwhile, it should be avoided contact with oxidant, moisture, alcohol, amine.

Physical properties about Cyclododecane, isothiocyanato- are: (1)ACD/LogP: 6.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.38; (4)ACD/LogD (pH 7.4): 6.38; (5)ACD/BCF (pH 5.5): 41858.28; (6)ACD/BCF (pH 7.4): 41858.28; (7)ACD/KOC (pH 5.5): 70770.78; (8)ACD/KOC (pH 7.4): 70770.78; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 70.28 cm3; (15)Molar Volume: 226.7 cm3; (16)Surface Tension: 34.6 dyne/cm; (17)Density: 0.99 g/cm3; (18)Flash Point: 167.7 °C; (19)Enthalpy of Vaporization: 56.05 kJ/mol; (20)Boiling Point: 340 °C at 760 mmHg; (21)Vapour Pressure: 0.000174 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N\C1CCCCCCCCCCC1
(2) InChI: InChI=1/C13H23NS/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2
(3) InChIKey: VSCLPFIUOOBLQJ-UHFFFAOYAM

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