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Hexadecane,1-isothiocyanato-

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Name

Hexadecane,1-isothiocyanato-

EINECS N/A
CAS No. 4426-87-3 Density 0.88 g/cm3
PSA 44.45000 LogP 6.57050
Solubility N/A Melting Point N/A
Formula C17H33NS Boiling Point 349.8 °C at 760 mmHg
Molecular Weight 283.522 Flash Point 174.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4426-87-3 (HEXADECYL ISOTHIOCYANATE) Hazard Symbols N/A
Synonyms

Isothiocyanicacid, hexadecyl ester (6CI,7CI,8CI);Hexadecyl isothiocyanate;

Article Data 6

Hexadecane,1-isothiocyanato- 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.

carbon disulfide and hexadecylamine 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

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