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9052-53-3 | adipic acid; 1,3-diisocyanato-2-methyl-benzene; ethylene glycol
CAS No: 9052-53-3 Catalog No: AG006P0R MDL No:
Product Description
Catalog Number:
AG006P0R
Chemical Name:
adipic acid; 1,3-diisocyanato-2-methyl-benzene; ethylene glycol
CAS Number:
9052-53-3
Molecular Formula:
C17H22N2O8
Molecular Weight:
382.3652
IUPAC Name:
1,3-diisocyanato-2-methylbenzene;ethane-1,2-diol;hexanedioic acid
InChI:
InChI=1S/C9H6N2O2.C6H10O4.C2H6O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13;7-5(8)3-1-2-4-6(9)10;3-1-2-4/h2-4H,1H3;1-4H2,(H,7,8)(H,9,10);3-4H,1-2H2
InChI Key:
JVJZZZCSRUVPQG-UHFFFAOYSA-N
SMILES:
OC(=O)CCCCC(=O)O.O=C=Nc1cccc(c1C)N=C=O.OCCO
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.138g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
382.369g/mol
Monoisotopic Mass:
382.138g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
174A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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