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165806-95-1

Basic Information
CAS No.: 165806-95-1
Name: A-(P-TOLUENESULFONYL)-4-FLUOROBENZYLISONITRILE
Article Data: 17
Molecular Structure:
Molecular Structure of 165806-95-1 (A-(P-TOLUENESULFONYL)-4-FLUOROBENZYLISONITRILE)
Formula: C15H12FNO2S
Molecular Weight: 289.33
Synonyms: [a-(p-Toluenesulfonyl)-4-fluorobenzyl]isonitrile;a-(p-Tolylsulfonyl)-4-fluorobenzylisocyanide;
Density: 1.46g/cm3
Boiling Point: 164.5oC at 760mmHg
Flash Point: 73.3oC
Hazard Symbols: Xi
Risk Codes:  Xi:;
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PSA: 42.52000
LogP: 3.83740
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Specification

This chemical is called (4-Fluorophenyl)(isocyano)methyl 4-methylphenyl sulfone, and it can also be named as alpha-(p-Toluenesulfonyl)-4-fluorobenzylisonitrile. With the molecular formula of C15H12FNO2S, its molecular weight is 289.32. The CAS registry number of this chemical is 165806-95-1.

Other characteristics of the (4-Fluorophenyl)(isocyano)methyl 4-methylphenyl sulfone can be summarised as followings: (1)#H bond acceptors: 3; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 46.88 Å2; (5)XLogP3-AA: 3.1; (6)Rotatable Bond Count: 3; (7)Topological Polar Surface Area: 46.9; (8)Heavy Atom Count: 20; (9)Formal Charge: 0; (10)Complexity: 460; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 1; (14)Covalently-Bonded Unit Count: 1; (15)Feature 3D Acceptor Count: 2; (16)Feature 3D Ring Count: 2.

You can still convert the following datas into molecular structure:
1.SMILES: Fc1ccc(cc1)C([N+]#[C-])S(=O)(=O)c2ccc(cc2)C
2.InChI: InChI=1/C15H12FNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3
3.InChIKey: UXCQPEDHCCJBNL-UHFFFAOYAR