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Home > Nitro Compounds > 26157-22-2
26157-22-2 | Benzoic acid, 3,5-bis(1,1-dimethylethyl)-2-nitro-
CAS No: 26157-22-2 Catalog No: AG002RWE MDL No:
Product Description
Catalog Number:
AG002RWE
Chemical Name:
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-2-nitro-
CAS Number:
26157-22-2
Molecular Formula:
C15H21NO4
Molecular Weight:
279.3315
IUPAC Name:
3,5-ditert-butyl-2-nitrobenzoic acid
InChI:
InChI=1S/C15H21NO4/c1-14(2,3)9-7-10(13(17)18)12(16(19)20)11(8-9)15(4,5)6/h7-8H,1-6H3,(H,17,18)
InChI Key:
IIOVBZVYKBDMNE-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(cc(c1[N+](=O)[O-])C(C)(C)C)C(C)(C)C
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.147g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.336g/mol
Monoisotopic Mass:
279.147g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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