6PPD-quinone - CAS 2754428-18-5

Name: 6PPD-quinone
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB058167
Product Name:	6PPD-quinone
CAS:	2754428-18-5
Synonyms:	6-PPD-quinone; 6PPD-Q; 2-((4-Methylpentan-2-yl)amino)-5-(phenylamino)cyclohexa-2,5-diene-1,4-dione; N-(1,3-dimethylbutyl)-N′-phenyl-p-phenylenediamine quinone

Technical Data

IUPAC Name:	2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione
Description:	6PPD-quinone is an oxidized derivative of the tire antiozonant and substituted p-phenylenediamine 6-PPD. It is also an environmental pollutant that can be detected in human urine and is widely present in the environment.
Molecular Weight:	298.39
Molecular Formula:	C18H22N2O2
Canonical SMILES:	CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2
InChI:	InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3
InChI Key:	UBMGKRIXKUIXFQ-UHFFFAOYSA-N
Boiling Point:	442.2±45.0 °C (Predicted)
Melting Point:	>165°C (dec.)
Purity:	95%
Density:	1.12±0.1 g/cm3 (Predicted)
Solubility:	Soluble in Acetonitrile (Slightly, Heated), Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	Dark Orange to Dark Red Solid
Storage:	Store at -20 °C
References:	Bugaut, A., & Laudon, M. U.S. (1977), US 4023926 A.

Complexity:	485
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	298.168127949
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	298.168127949
Rotatable Bond Count:	6
Topological Polar Surface Area:	58.2Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1