The 1-[bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene is an organic compound with the formula C22H13N3O3. The systematic name of this chemical is 1,1',1''-methanetriyltris(4-isocyanatobenzene). With the CAS registry number 2422-91-5 and EINECS 219-351-8, it is also named as Methylidynetri-p-phenylene triisocyanate. In addition, this chemical is used as adhesive for rubber and metal, leather and rubber, synthetic fibers, cotton fabric and rubber, rubber and rubber.
The other characteristics of 1-[bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene can be summarized as: (1)ACD/LogP: 6.78; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.78; (4)ACD/LogD (pH 7.4): 6.78; (5)ACD/BCF (pH 5.5): 83791.72; (6)ACD/BCF (pH 7.4): 83791.72; (7)ACD/KOC (pH 5.5): 116307.33; (8)ACD/KOC (pH 7.4): 116307.33; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 88.29 Å2; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 108 cm3; (15)Molar Volume: 307 cm3; (16)Polarizability: 42.81×10-24 cm3; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 204.7 °C; (20)Enthalpy of Vaporization: 76.67 kJ/mol; (21)Boiling Point: 498.5 °C at 760 mmHg; (22)Vapour Pressure: 4.5E-10 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C=N\c1ccc(cc1)C(c2ccc(\N=C=O)cc2)c3ccc(\N=C=O)cc3
2. InChI:InChI=1/C22H13N3O3/c26-13-23-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)24-14-27)18-5-11-21(12-6-18)25-15-28/h1-12,22H
3. InChIKey:LTIKIBFTASQKMM-UHFFFAOYAC
4. Std. InChI:InChI=1S/C22H13N3O3/c26-13-23-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)24-14-27)18-5-11-21(12-6-18)25-15-28/h1-12,22H
5. Std. InChIKey:LTIKIBFTASQKMM-UHFFFAOYSA-N
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