4-(1,1-Dimethylethyl)-2-(1-methylpropyl)-6-[2-(2-nitrophenyl)diazenyl]phenol - CAS 52184-17-5

Catalog:	BB066608
Product Name:	4-(1,1-Dimethylethyl)-2-(1-methylpropyl)-6-[2-(2-nitrophenyl)diazenyl]phenol
CAS:	52184-17-5
Synonyms:	4-(1,1-Dimethylethyl)-2-(1-methylpropyl)-6-[(2-nitrophenyl)azo]phenol

Technical Data

IUPAC Name:	2-butan-2-yl-4-tert-butyl-6-[(2-nitrophenyl)diazenyl]phenol
Description:	4-(1,1-Dimethylethyl)-2-(1-methylpropyl)-6-[2-(2-nitrophenyl)diazenyl]phenol is an intermediate in the synthesis of 2-(2H-Benzotriazol-2-yl)-4-(tert-butyl)-6-(sec-butyl)phenol (B206645), which is often used to increase product stability and to prevent discolouration in various consumer and industrial goods such as plastics. Benzotriazole UV stabilizers, such as 2-(2H-Benzotriazol-2-yl)-4-(tert-butyl)-6-(sec-butyl)pheno, are pollutants for the aquatic environment and have been implicated as a potential stable and toxic ligands for the aryl hydrocarbon receptor in human.
Molecular Weight:	355.43
Molecular Formula:	C20H25N3O3
Canonical SMILES:	CCC(C)C1=C(C(=CC(=C1)C(C)(C)C)N=NC2=CC=CC=C2[N+](=O)[O-])O
InChI:	InChI=1S/C20H25N3O3/c1-6-13(2)15-11-14(20(3,4)5)12-17(19(15)24)22-21-16-9-7-8-10-18(16)23(25)26/h7-13,24H,6H2,1-5H3
InChI Key:	DOSSDAPEMRMHCI-UHFFFAOYSA-N
References:	Liu, R., et al. Talanta 120, 158 (2014); Nagayoshi, H., et al. Environ Sci Technol. 49, 578 (2015)..

Complexity:	498
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	355.18959167
Formal Charge:	0
Heavy Atom Count:	26
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	355.18959167
Rotatable Bond Count:	5
Topological Polar Surface Area:	90.8Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	6.5