CAS No.59037-64-8,CYCLODODECYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	59037-64-8
Name:	CYCLODODECYL ISOTHIOCYANATE

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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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