Benzyl isothiocyanate

• CAS: 622-78-6
• Catalog Number: ACM622786
• Category: Other Products
• Molecular Weight: 149.21
• Molecular Formula: C₈H₇NS
• Synonyms: TIMTEC-BB SBB002731;(isothiocyanatomethyl)-benzen;(Isothiocyanatomethyl)benzene;AB 2;benzene,(isothiocyanatomethyl)-;Benzyl mustard oil;benzylmustardoil;Benzylsenfoel
• Boiling Point: 242-243°C(lit.)
• Melting Point: 41°C
• Flash Point: >235°F
• Density: 1.125g/mL at 25°C(lit.)
• Hazard Statements: Xn,C,T
• Safety Description: 26-36/37/39
• Supplemental Hazard Statements: H314-H317-H318-H331-H351-H302+H312+H332-H315-H319-H334-H335-H302-H312-H332
• Symbol: GHS07,GHS08,GHS05,GHS06

Custom Q&A

What is the molecular formula of Benzyl isothiocyanate?

The molecular formula of Benzyl isothiocyanate is C8H7NS.

Can you provide some synonyms for Benzyl isothiocyanate?

Some synonyms for Benzyl isothiocyanate include Benzylisothiocyanate, (Isothiocyanatomethyl)benzene, and Benzylsenfoel.

What is the molecular weight of Benzyl isothiocyanate?

The molecular weight of Benzyl isothiocyanate is 149.21 g/mol.

What is the role of Benzyl isothiocyanate?

Benzyl isothiocyanate has a role as an antibacterial drug.

What is the InChIKey of Benzyl isothiocyanate?

The InChIKey of Benzyl isothiocyanate is MDKCFLQDBWCQCV-UHFFFAOYSA-N.

How many hydrogen bond acceptors does Benzyl isothiocyanate have?

Benzyl isothiocyanate has 2 hydrogen bond acceptors.

What is the topological polar surface area of Benzyl isothiocyanate?

The topological polar surface area of Benzyl isothiocyanate is 44.4 Ų.

What is the exact mass of Benzyl isothiocyanate?

The exact mass of Benzyl isothiocyanate is 149.02992040 g/mol.

Can you provide the CAS number for Benzyl isothiocyanate?

The CAS number for Benzyl isothiocyanate is 622-78-6.

In which organisms can Benzyl isothiocyanate be found as a natural product?

Benzyl isothiocyanate is a natural product found in Erucaria microcarpa, Simicratea welwitschii, and other organisms with data available.

Synthetic Use

Upstream Synthesis Route 1

• 333-20-0
• 3204-68-0

• 3012-37-1
• 622-78-6
• 121-69-7

Reference: [1]Chemisches Zentralblatt,1909,vol. 80,p. 1801

Downstream Synthesis Route 1

• 622-78-6
• 56-40-6

• 39123-65-4

Reference: [1]Beloglazkina, Elena K.; Krasnovskaya, Olga O.; Guk, Dmitry A.; Tafeenko, Viktor A.; Moiseeva, Anna A.; Zyk, Nikolai V.; Majouga, Alexander G.
[Polyhedron, 2018, vol. 148, p. 129 - 137]
[2]Khodiar, Ahmed I.
[Nucleosides and nucleotides, 2001, vol. 20, # 9, p. 1735 - 1750]
[3]Johnson; Pfau; Hodge
[Journal of the American Chemical Society, 1912, vol. 34, p. 1046]
[4]Atalla; Bakhite; Hussein; Kamal El-Dean
[Phosphorus, Sulfur and Silicon and the Related Elements, 1996, vol. 112, # 1-4, p. 1 - 6]

Downstream Synthesis Route 2

• 622-78-6
• 3060-50-2

• 51571-39-2

Reference: [1]Chemische Berichte,1959,vol. 92,p. 235,238

* For details of the synthesis route, please refer to the original source to ensure accuracy.