Benzoyl isothiocyanate,4-nitro- supplier

Name
4-NITROBENZOYL ISOTHIOCYANATE
EINECS
CAS No. 28115-92-6
Article Data90
CAS DataBase
Density 1.39 g/cm³
Solubility
Melting Point 90 °C
Formula C₈H₄N₂O₃S
Boiling Point 366.3 °C at 760 mmHg
Molecular Weight 208.197
Flash Point 175.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols T
Synonyms Benzoicacid, p-nitro-, anhydride with isothiocyanic acid (8CI);4-Nitrobenzoylisothiocyanate;p-Nitrobenzoyl isothiocyanate;
PSA 107.34000
LogP 2.36100

Benzoyl isothiocyanate,4-nitro- Specification

The Benzoyl isothiocyanate,4-nitro-, with the CAS registry number 28115-92-6, is also known as p-Nitrobenzoyl isothiocyanate. This chemical's molecular formula is C₈H₄N₂O₃S and formula weight is 208.19. What's more, its IUPAC name is 4-nitrobenzoyl isothiocyanate. It should be kept cold.

Physical properties of Benzoyl isothiocyanate,4-nitro- are: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/BCF (pH 5.5): 74.01; (5)ACD/KOC (pH 5.5): 757.93; (6)#H bond acceptors: 5; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 107.34 Å²; (10)Index of Refraction: 1.641; (11)Molar Refractivity: 53.75 cm³; (12)Molar Volume: 148.9 cm³; (13)Surface Tension: 56.4 dyne/cm; (14)Density: 1.39 g/cm³; (15)Flash Point: 175.3 °C; (16)Enthalpy of Vaporization: 61.27 kJ/mol; (17)Boiling Point: 366.3 °C at 760 mmHg; (18)Vapour Pressure: 1.48E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-nitro-benzoic acid, triisothiocyanato-phosphine oxide at the temperature of 70°C with the reaction time of 6 hours. The yield is about 65%.

Uses of Benzoyl isothiocyanate,4-nitro-: it can be used to produce 1-(4-nitro-benzoyl)-3-phenyl-thiourea by heating. It will need solvent dimethylformamide. The yield is about 99%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)N=C=S)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H4N2O3S/c11-8(9-5-14)6-1-3-7(4-2-6)10(12)13/h1-4H
(3)InChIKey: UNYZFXQNOYBLFS-UHFFFAOYSA-N

Product Name

4-NITROBENZOYL ISOTHIOCYANATE

Benzoyl isothiocyanate,4-nitro- Specification

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