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Home > Nitro Compounds > 102405-96-9
102405-96-9 | Benzoxazole, 2-(1,1-dimethylethyl)-6-nitro-5-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-
CAS No: 102405-96-9 Catalog No: AG0007E0 MDL No:
Product Description
Catalog Number:
AG0007E0
Chemical Name:
Benzoxazole, 2-(1,1-dimethylethyl)-6-nitro-5-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-
CAS Number:
102405-96-9
Molecular Formula:
C25H32N2O4
Molecular Weight:
424.5326
IUPAC Name:
2-tert-butyl-6-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole
InChI:
InChI=1S/C25H32N2O4/c1-23(2,3)15-25(7,8)16-9-11-17(12-10-16)30-21-13-18-20(14-19(21)27(28)29)31-22(26-18)24(4,5)6/h9-14H,15H2,1-8H3
InChI Key:
VHDHVJAZJUNICA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc2oc(nc2cc1Oc1ccc(cc1)C(CC(C)(C)C)(C)C)C(C)(C)C
Properties
Complexity:
623
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
424.236g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
424.541g/mol
Monoisotopic Mass:
424.236g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
81.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.2
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