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122882-47-7 | 1,4-Benzenedicarboxylic acid, 1,4-bis(4-isocyanato-3-methylphenyl) ester
CAS No: 122882-47-7 Catalog No: AG000JOM MDL No:
Product Description
Catalog Number:
AG000JOM
Chemical Name:
1,4-Benzenedicarboxylic acid, 1,4-bis(4-isocyanato-3-methylphenyl) ester
CAS Number:
122882-47-7
Molecular Formula:
C24H16N2O6
Molecular Weight:
428.3936
IUPAC Name:
bis(4-isocyanato-3-methylphenyl) benzene-1,4-dicarboxylate
InChI:
InChI=1S/C24H16N2O6/c1-15-11-19(7-9-21(15)25-13-27)31-23(29)17-3-5-18(6-4-17)24(30)32-20-8-10-22(26-14-28)16(2)12-20/h3-12H,1-2H3
InChI Key:
DQTHKIRFSNHNFW-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1C)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(c(c1)C)N=C=O
Properties
Complexity:
701
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.101g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
428.4g/mol
Monoisotopic Mass:
428.101g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.1
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