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| CAS No.: | 532-55-8 |
|---|---|
| Name: | Benzoyl isothiocyanate |
| Article Data: | 359 |
| Molecular Structure: | |
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|
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| Formula: | C8H5NOS |
| Molecular Weight: | 163.2 |
| Synonyms: | Benzoicacid, anhydride with isothiocyanic acid (6CI,7CI,8CI);Isothiocyanic acid,anhydride with benzoic acid (8CI);Benzoylthiocarbimide;N-Benzoylisothiocyanate;NSC 29259; |
| EINECS: | 208-540-0 |
| Density: | 1.214 g/cm3 |
| Melting Point: | 128 °C |
| Boiling Point: | 251.7 °C at 760 mmHg |
| Flash Point: | 106 °C |
| Solubility: | almost insoluble |
| Appearance: | clear yellow to orange-brown liquid |
| Hazard Symbols: |
 T, Xi
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| Risk Codes: | 25-32-36-43-42/43-36/37/38-20/21/22 |
| Safety: | 26-36/37-45-36/37/39 |
| Transport Information: | UN 2810 6.1/PG 3 |
| PSA: | 61.52000 |
| LogP: | 1.92960 |
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Specification
The Benzoyl isothiocyanate, with the CAS registry number 532-55-8, is also known as Benzoylthiocarbimide. It belongs to the product categories of Phenyl Isocyanate & Phenyl Isothiocyanate; Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. Its EINECS registry number is 208-540-0. This chemical's molecular formula is C8H5NOS and molecular weight is 163.1964. Its IUPAC name is called benzoyl isothiocyanate. This chemical is clear yellow to orange-brown liquid. The product should be sealed and stored in cool and dry place.
Physical properties of Benzoyl isothiocyanate: (1)ACD/LogP: 2.80; (2)ACD/LogD (pH 5.5): 2.8; (3)ACD/LogD (pH 7.4): 2.8; (4)ACD/BCF (pH 5.5): 79.23; (5)ACD/BCF (pH 7.4): 79.23; (6)ACD/KOC (pH 5.5): 795.85; (7)ACD/KOC (pH 7.4): 795.85; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.585; (11)Molar Refractivity: 48.09 cm3; (12)Molar Volume: 143.3 cm3; (13)Surface Tension: 40.9 dyne/cm; (14)Density: 1.13 g/cm3; (15)Flash Point: 106 °C; (16)Enthalpy of Vaporization: 48.9 kJ/mol; (17)Boiling Point: 251.7 °C at 760 mmHg; (18)Vapour Pressure: 0.0201 mmHg at 25°C.
Preparation: this chemical can be prepared by benzoyl chloride and thiocyanic acid; potassium salt. This reaction will need reagent acetone by heating. The reaction time is 20 min.
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Uses of Benzoyl isothiocyanate: it can be used to produce 1-benzoyl-3-pyridin-2-yl-thiourea at ambient temperature. This reaction will need solvent benzene with reaction time of 0.5 hours. The yield is about 91%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. This chemical that at low levels can cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C(=O)N=C=S
(2)InChI: InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
(3)InChIKey: CPEKAXYCDKETEN-UHFFFAOYSA-N