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| CAS No.: | 81431-98-3 |
|---|---|
| Name: | 2-CYANOPHENYL ISOTHIOCYANATE |
| Molecular Structure: | |
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|
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| Formula: | C8H4N2S |
| Molecular Weight: | 160.199 |
| Synonyms: | 2-Cyanophenylisothiocyanate;2-Isothiocyanatobenzonitrile; |
| Density: | 1.12 g/cm3 |
| Melting Point: | 119 °C |
| Boiling Point: | 325.5 °C at 760mmHg |
| Flash Point: | 150.7 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 20/21/22-36/37/38-43 |
| Safety: | 26-36/37/39-36/37 |
| PSA: | 68.24000 |
| LogP: | 2.29258 |
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Specification
The Benzonitrile,2-isothiocyanato- is an organic compound with the molecular formula C8H4N2S. The CAS registry number of this chemical is 81431-98-3. Its IUPAC name is 2-Isothiocyanatobenzonitrile. What's more, its molecular weight is 160.2.
Physical properties about Benzonitrile,2-isothiocyanato- are: (1)ACD/LogP: 3.49; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.4; (5)ACD/BCF (pH 5.5): 262.69; (6)ACD/BCF (pH 7.4): 262.69; (7)ACD/KOC (pH 5.5): 1876.89; (8)ACD/KOC (pH 7.4): 1876.89; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 68.24 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 49.15 cm3; (15)Molar Volume: 142.8 cm3; (16)Polarizability: 19.48×10-24 cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 150.7 °C; (20)Enthalpy of Vaporization: 56.76 kJ/mol; (21)Boiling Point: 325.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000229 mmHg at 25 °C.
Preparation of Benzonitrile,2-isothiocyanato-: this chemical can be prepared by 2-cyanphenylisocyaniddichlorid. This reaction needs reagent Na2S/Na2CO3 and solvent CH2Cl2. The yield is 80 %. The reaction equation is as followed:
Uses of Benzonitrile,2-isothiocyanato-: it can be used to produce other chemicals. For example, it is used to produce pyrazolidine-1-carbothioic acid (2-cyano-phenyl)-amide with pyrazolidine. The reaction occurs with solvent CHCl3 at ambient temperature for 20 min. The yield is 70 %. The reaction equation is as followed:
When you are dealing with this chemical, you should be very careful. This chemical is toxic and may cause damage to health at low levels. It's also harmful by inhalation, in contact with skin and if swallowed. Besides, it's irritating to eyes, respiratory system and skin. In addition, if in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You also should wear suitable protective clothing, gloves and eye/face protection. What's more, this chemical should be stored in a cool place.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccccc1/N=C=S
(2) InChI: InChI=1/C8H4N2S/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H
(3) InChIKey: GDHYPPBFBJXNRE-UHFFFAOYAI