1-Isothiocyanatooctadecane

Basic Information

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CAS Number

2877-26-1

Molecular Formula

C19H37NS

Molecular Weight

311.58 g/mol

Chemical Classification

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

29-33 ºC

Refractive Index

1.5300 (estimate)

SMILES

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CCCCCCCCCCCCCCCCCCN=C=S

InChI

InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3

InChIKey

VJIRSSFEIRFISD-UHFFFAOYSA-N

LogP

7.350700000000008

Topological Polar Surface Area

12.36 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

234

Safety Information

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Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

J-017255
VR5E4V8TRW
NS00028540
MFCD00041124
EINECS 220-722-1
Octadecane, 1-isothiocyanato-
?Octadecyl isothiocyanate
AKOS015839792
FT-0607994
SCHEMBL331790
Octadecyl isothiocyanate
DTXSID0062680
1-isothiocyanatooctadecane
2877-26-1
A819586
octadecyl isothiocyanate
N-OCTADECYL ISOTHIOCYANATE
1-isothiocyanato-octadecan
1-isothiocyanato-octadecane
Octadecane,1-isothiocyanato
Octadecyl-isothiocyanat
Octadecylsenfoel
Stearylisothiocyanat
Isothiocyanicacid, octadecyl ester (6CI,7CI,8CI)

MDL Number

MFCD00041124

Customs Code

2930909090

FAQ

What are the physical and chemical properties of 1-Isothiocyanatooctadecane (CAS: 2877-26-1)?

1-Isothiocyanatooctadecane (CAS: 2877-26-1) is a solid at room temperature with a crystalline form. Its molecular weight is approximately 286 g/mol. It has limited solubility in common organic solvents like acetone and ethanol but is practically insoluble in water. Chemically, it is reactive, particularly towards nucleophiles and bases. It can undergo hydrolysis and substitution reactions.

How is 1-Isothiocyanatooctadecane (CAS: 2877-26-1) typically synthesized?

1-Isothiocyanatooctadecane is typically synthesized through the reaction of 1-isonitrosooctadecane with hydrogen chloride followed by hydrolysis to form the isothiocyanate group. The reaction requires mild conditions and can be catalyzed by acids. The yield can be improved by optimizing the reaction parameters and using appropriate solvents.

What industries use 1-Isothiocyanatooctadecane (CAS: 2877-26-1)?

1-Isothiocyanatooctadecane (CAS: 2877-26-1) is used in the pharmaceutical industry for the synthesis of certain drugs, particularly those requiring specific functional groups. It also finds applications in polymer synthesis, where its functional groups can be used to modify or cross-link polymers. Additionally, it is used in the development of sensors and semiconductors.

What precautions should be taken when handling 1-Isothiocyanatooctadecane (CAS: 2877-26-1)?

When handling 1-Isothiocyanatooctadecane (CAS: 2877-26-1), it is essential to wear appropriate personal protective equipment (PPE), including gloves, lab coat, and safety goggles. Ensure that all work is conducted in a well-ventilated fume hood to minimize exposure to toxic fumes. Spills should be cleaned up immediately using appropriate absorbents, and the area should be thoroughly washed down. Always refer to the Safety Data Sheet (SDS) for detailed information on handling, storage, and disposal.