2-Nitro-p-tolyl disulfide - CAS 35350-31-3

Catalog:	BB022614
Product Name:	2-Nitro-p-tolyl disulfide
CAS:	35350-31-3
Synonyms:	4-methyl-1-[(4-methyl-2-nitrophenyl)disulfanyl]-2-nitrobenzene

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Computed Properties

IUPAC Name:	4-methyl-1-[(4-methyl-2-nitrophenyl)disulfanyl]-2-nitrobenzene
Description:	2-Nitro-p-tolyl disulfide (CAS# 35350-31-3 ) is a useful research chemical.
Molecular Weight:	336.39
Molecular Formula:	C14H12N2O4S2
Canonical SMILES:	CC1=CC(=C(C=C1)SSC2=C(C=C(C=C2)C)[N+](=O)[O-])[N+](=O)[O-]
InChI:	InChI=1S/C14H12N2O4S2/c1-9-3-5-13(11(7-9)15(17)18)21-22-14-6-4-10(2)8-12(14)16(19)20/h3-8H,1-2H3
InChI Key:	MBTLEECRJWKPIP-UHFFFAOYSA-N
Boiling Point:	480.6 °C at 760 mmHg
Density:	1.44 g/cm³
Appearance:	Yellow powder or crystals
MDL:	MFCD00087053
LogP:	5.96560

Publication Number	Title	Priority Date
US-10093787-B2	Polymeric waveguide with single dopant	20160818
US-2018051161-A1	Polymeric waveguide with single dopant	20160818
EP-3383927-A1	Method for in situ isomerization of polybutadiene	20151130
US-2018326784-A1	Method for in situ isomerization of polybutadiene	20151130
WO-2017095929-A1	In situ isomerization of polybutadiene	20151130

PMID	Publication Date	Title	Journal
8809151	19960913	Evaluation of selected chemotypes in coupled cellular and molecular target-based screens identifies novel HIV-1 zinc finger inhibitors	Journal of medicinal chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	375
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	336.02384922
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	336.02384922
Rotatable Bond Count:	3
Topological Polar Surface Area:	142 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1