Benzoyl isothiocyanate Property

Melting point:

128 °C

Boiling point:

128-131 °C/15 mmHg (lit.)

Density 

1.214 g/mL at 25 °C (lit.)

refractive index 

n20/D 1.6354(lit.)

Flash point:

>230 °F

storage temp. 

2-8°C

solubility 

Chloroform

form 

Liquid

color 

Clear yellow to orange-brown

Specific Gravity

1.214

Water Solubility 

almost insoluble

Sensitive 

Moisture Sensitive/Lachrymatory

Merck 

14,1114

BRN 

606716

CAS DataBase Reference

532-55-8(CAS DataBase Reference)

NIST Chemistry Reference

Benzoyl isothiocyanate(532-55-8)

Safety

Hazard Codes 

T,Xi

Risk Statements 

25-32-36-43-42/43-36/37/38-20/21/22

Safety Statements 

26-36/37-45-36/37/39

RIDADR 

UN 2810 6.1/PG 3

WGK Germany 

3

Hazard Note 

Lachrymatory/Moisture Sensitive

TSCA 

T

HazardClass 

6.1

PackingGroup 

III

HS Code 

29309070

Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Danger

Hazard statements

H301Toxic if swalloed

H317May cause an allergic skin reaction

H318Causes serious eye damage

Precautionary statements

P280Wear protective gloves/protective clothing/eye protection/face protection.

P302+P352IF ON SKIN: wash with plenty of soap and water.

Benzoyl isothiocyanate Chemical Properties,Usage,Production

Description

Benzoyl isothiocyanate is a chemical compound commonly used in organic synthesis and as a reagent in the pharmaceutical industry. It finds applications in producing dyes, pesticides, and pharmaceutical intermediates. Safety precautions must be taken when handling this compound as it can irritate the skin, eyes, and respiratory system. It should be stored in a tightly sealed container from heat sources or open flames. Proper ventilation and personal protective equipment such as gloves and goggles should be used during handling. Benzoyl isothiocyanate may have environmental impacts if not properly disposed of according to local regulations. Not for human consumption.

Chemical Properties

CLEAR YELLOW TO ORANGE-BROWN LIQUID

Uses

Benzoyl isothiocyanate has been used in the preparation of:

• 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea, new thiourea derivative
• guanine

Purification Methods

Distil the isothiocyanate over a small amount of P2O5, whereby the distillate crystallises in prisms. It is readily hydrolysed by H2O to give benzamide and benzoylurea, but with NH3 it gives benzoylurea m 210o which can be recrystallised from EtOH. [Hill & Degnan J Am Chem Soc 62 1595 1940, Terss & McEwen J Am Chem Soc 76 580 1954, Frank & Smith Org Synth Coll Vol III 735 1955, Beilstein 9 IV 777.]

Properties and Applications

Benzoyl isothiocyanate (BI), as a new type of comonomer, has attracted particular attention because the structure of BI contains not only a benzene ring but also an amino group. Remarkably, the introduction of a benzene ring can be used as a D unit, and amino groups in BI were bonded with the tri-s-triazine units through thermal polymerization. BI as a precursor is used to design the UCN-based D-A conjugated copolymers by copolymerization with urea, which can favour forward intramolecular charge separation to achieve excellent photocatalytic activity and AQE in photocatalytic H2 evolution. The obtained UCN-BIx D-A conjugated copolymers possess fast forward direction charge transfer and a broad absorption range of visible light and a large specific surface area with many reactive sites. In addition, the UCN-BI400 D-A conjugated copolymer also exhibits good crystallinity and higher conduction band (CB) position than pure g-C3N4[1].

References

[1] Huinan Che . “Benzoyl isothiocyanate as a precursor to design of ultrathin and high-crystalline g-C3N4-based donor–acceptor conjugated copolymers for superior photocatalytic H2 production.” Chemical Engineering Journal 410 (2021): Article 127791.