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12758-77-9 | Benzene, isocyanatobis[(isocyanatophenyl)methyl]-
CAS No: 12758-77-9 Catalog No: AG000X71 MDL No:
Product Description
Catalog Number:
AG000X71
Chemical Name:
Benzene, isocyanatobis[(isocyanatophenyl)methyl]-
CAS Number:
12758-77-9
Molecular Formula:
C23H15N3O3
Molecular Weight:
381.3835
IUPAC Name:
1-isocyanato-2,3-bis[(2-isocyanatophenyl)methyl]benzene
InChI:
InChI=1S/C23H15N3O3/c27-14-24-21-9-3-1-6-18(21)12-17-8-5-11-23(26-16-29)20(17)13-19-7-2-4-10-22(19)25-15-28/h1-11H,12-13H2
InChI Key:
MONBXKAJLMCVCS-UHFFFAOYSA-N
SMILES:
O=C=Nc1cccc(c1Cc1ccccc1N=C=O)Cc1ccccc1N=C=O
Properties
Complexity:
677
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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