| Identification | More | [Name]
Benzoyl isothiocyanate | [CAS]
532-55-8 | [Synonyms]
BENZOYL ISOTHIOCYANATE
ISOTHIOCYANIC ACID BENZOYL ESTER
Benzoic acid, anhydride with HNCS
Benzoic acid, anhydride with isothiocyanic acid
Benzoylthiocarbimide
Benzoylisothiocyante
N-BENZOYLISOTHIOCYANATE
Isothiocyanic acid, anhydride with benzoic acid | [EINECS(EC#)]
208-540-0 | [Molecular Formula]
C8H5NOS | [MDL Number]
MFCD00004815 | [Molecular Weight]
163.2 | [MOL File]
532-55-8.mol |
| Chemical Properties | Back Directory | [Appearance]
CLEAR YELLOW TO ORANGE-BROWN LIQUID | [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.)
| [Fp ]
>230 °F
| [storage temp. ]
Keep Cold | [solubility ]
Chloroform | [form ]
Liquid | [color ]
Clear yellow to orange-brown | [Specific Gravity]
1.214 | [Water Solubility ]
almost insoluble | [Sensitive ]
Moisture Sensitive/Lachrymatory | [Detection Methods]
GC,NMR | [Merck ]
14,1114 | [BRN ]
606716 | [CAS DataBase Reference]
532-55-8(CAS DataBase Reference) | [NIST Chemistry Reference]
Benzoyl isothiocyanate(532-55-8) | [Storage Precautions]
Moisture sensitive |
| Safety Data | Back Directory | [Hazard Codes ]
T,Xi | [Risk Statements ]
R25:Toxic if swallowed.
R32:Contact with acids liberates very toxic gas.
R36:Irritating to the eyes.
R43:May cause sensitization by skin contact.
R42/43:May cause sensitization by inhalation and skin contact .
R36/37/38:Irritating to eyes, respiratory system and skin .
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37:Wear suitable protective clothing and gloves .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [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 Information | Back Directory | [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
| [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].
| [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.] | [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.
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