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Home > Nitro Compounds > 89354-14-3
89354-14-3 | Phenol, 2,6-bis(1,1-dimethylethyl)-4-[2-(2,4,6-trinitrophenoxy)ethyl]-
CAS No: 89354-14-3 Catalog No: AG003Z88 MDL No:
Product Description
Catalog Number:
AG003Z88
Chemical Name:
Phenol, 2,6-bis(1,1-dimethylethyl)-4-[2-(2,4,6-trinitrophenoxy)ethyl]-
CAS Number:
89354-14-3
Molecular Formula:
C22H27N3O8
Molecular Weight:
461.4651
IUPAC Name:
2,6-ditert-butyl-4-[2-(2,4,6-trinitrophenoxy)ethyl]phenol
InChI:
InChI=1S/C22H27N3O8/c1-21(2,3)15-9-13(10-16(19(15)26)22(4,5)6)7-8-33-20-17(24(29)30)11-14(23(27)28)12-18(20)25(31)32/h9-12,26H,7-8H2,1-6H3
InChI Key:
YICAPXYVOPXUBK-UHFFFAOYSA-N
SMILES:
Oc1c(cc(cc1C(C)(C)C)CCOc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C
Properties
Complexity:
668
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
461.18g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
461.471g/mol
Monoisotopic Mass:
461.18g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
167A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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