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| CAS No.: | 16794-67-5 |
|---|---|
| Name: | 4-CHLOROBENZOYL ISOTHIOCYANATE |
| Article Data: | 93 |
| Molecular Structure: | |
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|
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| Formula: | C8H4ClNOS |
| Molecular Weight: | 197.645 |
| Synonyms: | Benzoicacid, p-chloro-, anhydride with isothiocyanic acid (6CI,8CI);4-Chlorobenzoylisothiocyanate;NSC 29260;p-Chlorobenzoyl isothiocyanate; |
| Density: | 1.29 g/cm3 |
| Melting Point: | 45 °C |
| Boiling Point: | 300 °C at 760 mmHg |
| Flash Point: | 135.2 °C |
| Hazard Symbols: |
 Xi;  C
|
| Risk Codes: | 20/21/22-34 |
| Safety: | 26-36/37/39 |
| PSA: | 61.52000 |
| LogP: | 2.58300 |
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Specification
The Benzoyl isothiocyanate,4-chloro-, with CAS registry number 16794-67-5, has the systematic name of 4-chlorobenzoyl isothiocyanate. Besides this, it is also called P-Chlorobenzoyl isothiocyanate. And the chemical formula of this chemical is C8H4ClNOS.
Physical properties of Benzoyl isothiocyanate,4-chloro-: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 61.52 Å2; (7)Index of Refraction: 1.606; (8)Molar Refractivity: 52.69 cm3; (9)Molar Volume: 152.7 cm3; (10)Polarizability: 20.88×10-24cm3; (11)Surface Tension: 43.1 dyne/cm; (12)Density: 1.29 g/cm3; (13)Flash Point: 135.2 °C; (14)Enthalpy of Vaporization: 54 kJ/mol; (15)Boiling Point: 300 °C at 760 mmHg; (16)Vapour Pressure: 0.00115 mmHg at 25°C.
Uses of Benzoyl isothiocyanate,4-chloro-: it can be used to produce 1-(4-chloro-benzoyl)-3-phenyl-thiourea. The yield is about 80%.
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When you are using this chemical, please be cautious about it as the following:
The Benzoyl isothiocyanate,4-chloro- is harmful by inhalation, in contact with skin and if swallowed. And it may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(\N=C=S)c1ccc(Cl)cc1
(2)InChI: InChI=1/C8H4ClNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H
(3)InChIKey: OTZBZZNWOAIAEN-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H4ClNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H
(5)Std. InChIKey: OTZBZZNWOAIAEN-UHFFFAOYSA-N