Benzoyl isothiocyanate,4-chloro- supplier

Name
4-CHLOROBENZOYL ISOTHIOCYANATE
EINECS
CAS No. 16794-67-5
Article Data93
CAS DataBase
Density 1.29 g/cm³
Solubility
Melting Point 45 °C
Formula C₈H₄ClNOS
Boiling Point 300 °C at 760 mmHg
Molecular Weight 197.645
Flash Point 135.2 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 20/21/22-34
Molecular Structure
Hazard Symbols Xi; C
Synonyms Benzoicacid, p-chloro-, anhydride with isothiocyanic acid (6CI,8CI);4-Chlorobenzoylisothiocyanate;NSC 29260;p-Chlorobenzoyl isothiocyanate;
PSA 61.52000
LogP 2.58300

Benzoyl isothiocyanate,4-chloro- 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%.

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

Product Name

4-CHLOROBENZOYL ISOTHIOCYANATE

Benzoyl isothiocyanate,4-chloro- Specification

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