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Benzyl isothiocyanate

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Identification
Molecular formula
C8H7ClNS
CAS number
622-58-2
IUPAC name
1-chloro-4-(isothiocyanatomethyl)benzene
State
State

At room temperature, benzyl isothiocyanate is primarily in the liquid state. It maintains this state under standard conditions due to its relatively low melting point.

Melting point (Celsius)
-29.00
Melting point (Kelvin)
244.15
Boiling point (Celsius)
241.00
Boiling point (Kelvin)
514.15
General information
Molecular weight
149.65g/mol
Molar mass
149.6540g/mol
Density
1.1977g/cm3
Appearence

Benzyl isothiocyanate is a colorless to pale yellow liquid with a pungent odor. It is usually found in its pure form as a viscous liquid. Due to its volatile nature, it can emit vapors that contribute to its strong smell.

Comment on solubility

Solubility of 1-chloro-4-(isothiocyanatomethyl)benzene

1-chloro-4-(isothiocyanatomethyl)benzene, with the chemical formula C9H8ClN2S, exhibits complex solubility characteristics that can be of interest for various applications. Its solubility is influenced by several factors, including solvents used, temperature, and the nature of substituents present in the compound.

Key Points on Solubility:

  • This compound has limited solubility in water, primarily due to its aromatic structure and the presence of the chlorine atom.
  • However, it demonstrates increased solubility in organic solvents such as ethanol, acetone, and dichloromethane.
  • The isothiocyanate group may engage in interactions with polar solvents, although the overall hydrophobic nature of the compound restricts its solubility in aqueous environments.
  • Temperature variations can also impact solubility; generally, higher temperatures may enhance solubility in organic solvents.

In summary, while 1-chloro-4-(isothiocyanatomethyl)benzene shows limited aqueous solubility, it is soluble in a range of organic solvents. This specificity can be particularly useful in synthesis and extraction processes, where selecting the right solvent is critical for maximizing yield and efficacy. As always, understanding the solubility profile is essential for practical applications in chemical research and industry.

Interesting facts

Interesting Facts about 1-Chloro-4-(isothiocyanatomethyl)benzene

1-Chloro-4-(isothiocyanatomethyl)benzene, often referred to in the scientific community for its unique molecular structure, showcases several intriguing properties and applications:

  • Functional Versatility: This compound features both a chloro group and an isothiocyanate functional group. As a result, it plays a significant role in organic synthesis, particularly in the creation of various pharmaceuticals and agrochemicals.
  • Biological Significance: Isothiocyanates, including those derived from this molecule, are known for their bioactivity. They exhibit a range of biological effects, including anticancer properties and the ability to induce detoxification enzymes, making them subjects of numerous studies.
  • Applications in Research: Due to its interesting reactivity, 1-chloro-4-(isothiocyanatomethyl)benzene is valuable in chemical research, particularly in the exploration of nucleophilic substitutions and in the design of new compounds for drug development.
  • Environmental Considerations: Compounds with isothiocyanate groups have attracted attention in environmental chemistry, especially as they can be involved in the production of natural pesticides. This property potentially reduces the reliance on synthetic pesticides and emphasizes sustainable practices in agriculture.

As the field of organic chemistry continues to evolve, the study and application of compounds like 1-chloro-4-(isothiocyanatomethyl)benzene contribute to advancements in both science and industry. Through its unique structure and reactivity, this compound remains a valuable subject of investigation for chemists worldwide.

Synonyms
4-Chlorobenzyl isothiocyanate
1-Chloro-4-(isothiocyanatomethyl)benzene
670-479-4
3694-45-9
Benzene, 1-chloro-4-(isothiocyanatomethyl)-
p-Chlorobenzyl isothiocyanate
ISOTHIOCYANIC ACID, p-CHLOROBENZYL ESTER
4-Chlorobenzylisothiocyanate
NSC 221238
BRN 2085917
MFCD00041116
Toluene, p-chloro-alpha-isothiocyanato-
WLN: SCN1R DG
p-chlorobenzylisothiocyanate
4-chlorobenzylisothio-cyanate
4-12-00-02373 (Beilstein Handbook Reference)
SCHEMBL895951
Benzene, 1-chloro-4-(isothiocyanatomethyl)- (9CI)
CHEMBL2151313
DTXSID80190433
NSC221238
AKOS003384164
NSC-221238
BS-42261
1-chloranyl-4-(isothiocyanatomethyl)benzene
1-Chloro-4-(isothiocyanatomethyl)benzene #
DB-049036
A823470