CAS No.4426-87-3,HEXADECYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4426-87-3
Name:	HEXADECYL ISOTHIOCYANATE
Article Data:	6

Formula:	C₁₇H₃₃NS
Molecular Weight:	283.522
Synonyms:	Isothiocyanicacid, hexadecyl ester (6CI,7CI,8CI);Hexadecyl isothiocyanate;
Density:	0.88 g/cm³
Boiling Point:	349.8 °C at 760 mmHg
Flash Point:	174.5 °C
PSA:	44.45000
LogP:	6.57050

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Specification

This chemical is called Hexadecane,1-isothiocyanato-, and its systematic name is 1-isothiocyanatohexadecane. With the molecular formula of C₁₇H₃₃NS, its molecular weight is 283.52. The CAS registry number of this chemical is 4426-87-3.

Other characteristics of the Hexadecane,1-isothiocyanato- can be summarised as followings: (1)ACD/LogP: 8.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.91; (4)ACD/LogD (pH 7.4): 8.91; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1672792.5; (8)ACD/KOC (pH 7.4): 1672792.5; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 91.09 cm³; (15)Molar Volume: 318.8 cm³; (16)Polarizability: 36.11×10^-24cm³; (17)Surface Tension: 30.9 dyne/cm; (18)Density: 0.88 g/cm³; (19)Flash Point: 174.5 °C; (20)Enthalpy of Vaporization: 57.08 kJ/mol; (21)Boiling Point: 349.8 °C at 760 mmHg; (22)Vapour Pressure: 9.28E-05 mmHg at 25°C.

Production method of this chemical: The Hexadecane,1-isothiocyanato- could be obtained by the reactants of carbon disulfide and hexadecylamine. This reaction needs the reagent of NaOH, and the solvent of H₂O.

hexadecyl isothiocyanate

You can still convert the following datas into molecular structure:
1.SMILES: S=C=N/CCCCCCCCCCCCCCCC
2.InChI: InChI=1/C17H33NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3
3.InChIKey: KLULJVSOVKADRQ-UHFFFAOYAK