1-Isothiocyanato-4-(methylsulfonyl)butane

Basic Information

View in Editor

CAS Number

504-84-7

Molecular Formula

C6H11NO2S2

Molecular Weight

193.29 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Physical Properties

SMILES

View in Editor

CS(=O)(=O)CCCCN=C=S

InChI

InChI=1S/C6H11NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h2-5H2,1H3

InChIKey

WNCZPWWLBZOFJL-UHFFFAOYSA-N

LogP

0.914

Topological Polar Surface Area

46.5 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

234

Safety Information

View Safety Information

Hazard Class

Class 8 Class 8

Synonyms & References

English

SpecPlus_000632
CCG38863
Butane, 1-isothiocyanato-4-(methylsulfonyl)-
Spectrum2_001443
KBio2_006851
SPECTRUM1501193
KBio2_004283
4-Isothiocyanatobutyl methyl sulfone
KBio1_001672
KBio3_002521
CCG-38863
CHEMBL1600484
ACM504847
SDCCGMLS-0066701.P001
KBioGR_002504
Erysolin
SPBio_001305
AKOS006282271
1-Isothiocyanato-4-(methylsulphonyl)butane
DivK1c_006728
ACM-504847
1-isothiocyanato-4-methylsulfonylbutane
ACM 504847
Isothiocyanic acid, 4-(methylsulfonyl)butyl ester
1-isothiocyanato-4-methanesulfonylbutane
CCG 38863
NCGC00095655-02
RC3ZLS8P7M
504-84-7
Spectrum3_001471
DTXSID30198449

MDL Number

MFCD00214208

Customs Code

2930909090

FAQ

What are the physical and chemical properties of 1-Isothiocyanato-4-(methylsulfonyl)butane (CAS: 504-84-7)?

1-Isothiocyanato-4-(methylsulfonyl)butane is a white crystalline solid with a molecular weight of 205.22 g/mol. It has a low solubility in water but is soluble in organic solvents. This compound is known for its reactivity towards nucleophiles and its stability under acidic conditions. It is often used in various chemical reactions due to its unique functional groups.

How is 1-Isothiocyanato-4-(methylsulfonyl)butane (CAS: 504-84-7) typically synthesized?

1-Isothiocyanato-4-(methylsulfonyl)butane can be synthesized through the reaction of 4-(methylsulfonyl)butanoyl isothiocyanate with excess sodium hydroxide in an aqueous solution. The reaction yields the desired product with good selectivity and moderate yield. This method requires careful control of pH and temperature to optimize product formation.

What industries use 1-Isothiocyanato-4-(methylsulfonyl)butane (CAS: 504-84-7)?

1-Isothiocyanato-4-(methylsulfonyl)butane is primarily used in the pharmaceutical and polymer industries. It serves as a precursor in the synthesis of various pharmaceuticals due to its reactive isothiocyanate functionality. Additionally, it is used in the development of functional polymers and as a reagent in analytical chemistry applications.

What precautions should be taken when handling 1-Isothiocyanato-4-(methylsulfonyl)butane (CAS: 504-84-7)?

When handling 1-Isothiocyanato-4-(methylsulfonyl)butane, appropriate personal protective equipment (PPE) should be worn, including gloves, goggles, and a lab coat. The compound should be handled in a well-ventilated area or under a fume hood to minimize exposure to isocyanate vapors. Spills should be cleaned up using appropriate absorbent materials and the area flushed with water. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.