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85164-81-4 | Benzene, isocyanatobis[(4-isocyanatophenyl)methyl]-
CAS No: 85164-81-4 Catalog No: AG004MXJ MDL No:
Product Description
Catalog Number:
AG004MXJ
Chemical Name:
Benzene, isocyanatobis[(4-isocyanatophenyl)methyl]-
CAS Number:
85164-81-4
Molecular Formula:
C23H15N3O3
Molecular Weight:
381.3835
IUPAC Name:
1-isocyanato-2,3-bis[(4-isocyanatophenyl)methyl]benzene
InChI:
InChI=1S/C23H15N3O3/c27-14-24-20-8-4-17(5-9-20)12-19-2-1-3-23(26-16-29)22(19)13-18-6-10-21(11-7-18)25-15-28/h1-11H,12-13H2
InChI Key:
PEWXEXAYLPQJBI-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1)Cc1c(cccc1Cc1ccc(cc1)N=C=O)N=C=O
Properties
Complexity:
661
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.111g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
381.391g/mol
Monoisotopic Mass:
381.111g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
88.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.2
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