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18354-35-3

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Basic Information
CAS No.: 18354-35-3
Name: 4-Fluorobenzoyl isocyanate
Article Data: 11
Molecular Structure:
Molecular Structure of 18354-35-3 (4-Fluorobenzoyl isocyanate)
Formula: C8H4FNO2
Molecular Weight: 165.124
Synonyms: Benzoic acid,p-fluoro-, anhydride with isocyanic acid (8CI);Benzoyl isocyanate, p-fluoro-;4-Fluorobenzoyl isocyanate;
Density: 1.22 g/cm3
Boiling Point: 213.8 °C at 760 mmHg
Flash Point: 79.2 °C
PSA: 46.50000
LogP: 1.30170
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Specification

This chemical is called Benzoyl isocyanate, 4-fluoro-, and its IUPAC name is 4-fluorobenzoyl isocyanate. With the molecular formula of C8H4FNO2, its molecular weight is 165.12. The CAS registry number of this chemical is 18354-35-3.

Other characteristics of the Benzoyl isocyanate, 4-fluoro- can be summarised as followings: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.57; (6)ACD/BCF (pH 7.4): 40.57; (7)ACD/KOC (pH 5.5): 492.89; (8)ACD/KOC (pH 7.4): 492.89; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.5 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 41.49 cm3; (15)Molar Volume: 134.9 cm3; (16)Polarizability: 16.44×10-24cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 79.2 °C; (20)Enthalpy of Vaporization: 45.02 kJ/mol; (21)Boiling Point: 213.8 °C at 760 mmHg; (22)Vapour Pressure: 0.161 mmHg at 25°C.

Uses of this chemical: The Benzoyl isocyanate, 4-fluoro- could react with 3-aminolevamisole, and obtain the 1-(4-fluoro-benzoyl)-3-[3-(2,3,5,6-tetrahydro-imidazo[2,1-b]thiazol-6-yl)-phenyl]-urea. This reaction needs the solvent of acetonitrile. The yield is 63 %. In addition, this reaction should be taken at the temperature of 70 °C.

 

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(\N=C=O)c1ccc(F)cc1
2.InChI: InChI=1/C8H4FNO2/c9-7-3-1-6(2-4-7)8(12)10-5-11/h1-4H
3.InChIKey: DBCORYGNTYHQBR-UHFFFAOYAV