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