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1-[bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene

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Name

1-[bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene

EINECS 219-351-8
CAS No. 2422-91-5 Density 1.19 g/cm3
PSA 88.29000 LogP 4.76870
Solubility 100μg/L at 20℃ Melting Point N/A
Formula C22H13N3O3 Boiling Point 498.5 °C at 760mmHg
Molecular Weight 367.364 Flash Point 204.7 °C
Transport Information 2206 Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 2422-91-5 (METHYLIDYNETRI-P-PHENYLENE TRIISOCYANATE) Hazard Symbols N/A
Synonyms

Isocyanicacid, methylidynetri-p-phenylene ester (6CI,7CI,8CI);Methane,tris(p-isocyanatophenyl)- (8CI);1,1',1''-Methylidynetris[4-isocyanatobenzene];4,4',4''-Triisocyanatotriphenylmethane;4,4',4''-Triphenylmethanetriisocyanate;Methylidynetri-p-phenylene isocyanate;Triphenylmethane-4,4',4''-triyl triisocyanate;Tris(4-isocyanatophenyl)methane;Tris(p-isocyanatophenyl)methane;

 

1-[bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene Specification

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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