CAS 20039-94-5 | Phenol, 2,4-bis(1,1-dimethylethyl)-6-nitro- | CAS Number 20039-94-5

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20039-94-5 | Phenol, 2,4-bis(1,1-dimethylethyl)-6-nitro-

CAS No: 20039-94-5 Catalog No: AG002CQ1 MDL No:MFCD00026282

Product Description

Catalog Number:

AG002CQ1

Chemical Name:

Phenol, 2,4-bis(1,1-dimethylethyl)-6-nitro-

CAS Number:

20039-94-5

Molecular Formula:

C14H21NO3

Molecular Weight:

251.3214

MDL Number:

MFCD00026282

IUPAC Name:

2,4-ditert-butyl-6-nitrophenol

InChI:

InChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h7-8,16H,1-6H3

InChI Key:

GVKJWGRAPDVEMC-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C

Properties

Complexity:

309

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

251.152g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

251.326g/mol

Monoisotopic Mass:

251.152g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

66A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

5.3

Literature

Title	Journal
Phenol nitration induced by an {Fe(NO)2}(10) dinitrosyl iron complex.	Journal of the American Chemical Society 20110209
Heme/O2/*NO nitric oxide dioxygenase (NOD) reactivity: phenolic nitration via a putative heme-peroxynitrite intermediate.	Journal of the American Chemical Society 20090819