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Name
HEXADECYL ISOTHIOCYANATE
- EINECS
- CAS No. 4426-87-3
- Article Data6
- CAS DataBase
- Density 0.88 g/cm3
- Solubility
- Melting Point
- Formula C17H33NS
- Boiling Point 349.8 °C at 760 mmHg
- Molecular Weight 283.522
- Flash Point 174.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Isothiocyanicacid, hexadecyl ester (6CI,7CI,8CI);Hexadecyl isothiocyanate;
- PSA 44.45000
- LogP 6.57050
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.
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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