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86220-50-0 | 1,6-diisocyanatohexane; 1,3-diisocyanato-2-methyl-benzene; 2,4-diisocyanato-1-methyl-benzene
CAS No: 86220-50-0 Catalog No: AG004JTU MDL No:
Product Description
Catalog Number:
AG004JTU
Chemical Name:
1,6-diisocyanatohexane; 1,3-diisocyanato-2-methyl-benzene; 2,4-diisocyanato-1-methyl-benzene
CAS Number:
86220-50-0
Molecular Formula:
C26H24N6O6
Molecular Weight:
516.5054
IUPAC Name:
1,6-diisocyanatohexane;1,3-diisocyanato-2-methylbenzene;2,4-diisocyanato-1-methylbenzene
InChI:
InChI=1S/2C9H6N2O2.C8H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-7-8(10-5-12)3-2-4-9(7)11-6-13;11-7-9-5-3-1-2-4-6-10-8-12/h2*2-4H,1H3;1-6H2
InChI Key:
XNHCDPUKNPSLTE-UHFFFAOYSA-N
SMILES:
O=C=Nc1cccc(c1C)N=C=O.O=C=Nc1ccc(c(c1)N=C=O)C.O=C=NCCCCCCN=C=O
Properties
Complexity:
673
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
516.176g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
516.514g/mol
Monoisotopic Mass:
516.176g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
177A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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