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121514-80-5 | Benzene, 1,1'-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]-1,3-propanediylbis(oxy)]bis[4-isocyanato- (9CI)
CAS No: 121514-80-5 Catalog No: AG001553 MDL No:
Product Description
Catalog Number:
AG001553
Chemical Name:
Benzene, 1,1'-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]-1,3-propanediylbis(oxy)]bis[4-isocyanato- (9CI)
CAS Number:
121514-80-5
Molecular Formula:
C27H23N3O6
Molecular Weight:
485.4880
IUPAC Name:
1-[2,2-bis[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene
InChI:
InChI=1S/C27H23N3O6/c1-2-27(15-34-24-9-3-21(4-10-24)28-18-31,16-35-25-11-5-22(6-12-25)29-19-32)17-36-26-13-7-23(8-14-26)30-20-33/h3-14H,2,15-17H2,1H3
InChI Key:
XGTXSOCSVDGFNG-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1)OCC(COc1ccc(cc1)N=C=O)(COc1ccc(cc1)N=C=O)CC
Properties
Complexity:
692
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
485.159g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
485.496g/mol
Monoisotopic Mass:
485.159g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.6
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