Tris(4-isocyanatophenyl) thiophosphate
CAS No:		4151-51-3
Usage:

The Phenol, 4-isocyanato-,1,1',1''-phosphorothioate is an organic compound with the formula C₂₁H₁₂N₃O₆PS. The systematic name of this chemical is O,O,O-tris(4-isocyanatophenyl) phosphorothioate. With the CAS registry number 4151-51-3 and EINECS 223-981-9, it is also named as Thionophosphoric acid-tris-(p-isocyanatophenyl). In addition, the molecular weight is 465.38.

The other characteristics of Phenol, 4-isocyanato-,1,1',1''-phosphorothioate can be summarized as: (1)ACD/LogP: 6.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.26; (4)ACD/LogD (pH 7.4): 6.26; (5)ACD/BCF (pH 5.5): 33590.8; (6)ACD/BCF (pH 7.4): 33590.8; (7)ACD/KOC (pH 5.5): 60457.84; (8)ACD/KOC (pH 7.4): 60457.84; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 157.88 Å²; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 121.75 cm³; (15)Molar Volume: 339.3 cm³; (16)Polarizability: 48.26×10^-24 cm³; (17)Surface Tension: 57.7 dyne/cm ; (18)Density: 1.37 g/cm³; (19)Flash Point: 293.7 °C; (20)Enthalpy of Vaporization: 84.49 kJ/mol; (21)Boiling Point: 561.9 °C at 760 mmHg; (22)Vapour Pressure: 1.18E-12 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:S=P(Oc1ccc(/N=C=O)cc1)(Oc2ccc(/N=C=O)cc2)Oc3ccc(/N=C=O)cc3
2. InChI:InChI=1/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H 
3. InChIKey:KGLSETWPYVUTQX-UHFFFAOYAH 
4. Std. InChI:InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H 
5. Std. InChIKey:KGLSETWPYVUTQX-UHFFFAOYSA-N