1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene

• ChemBase ID: 83325
• Molecular Formular: C12H8N2O4S2
• Molecular Mass: 308.33292
• Monoisotopic Mass: 307.99254875
• SMILES: [N+](=O)(c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H
• InChIKey: KWGZRLZJBLEVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
• IUPAC Traditional name: 1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
• Synonyms: 4,4'-Dinitrodiphenyl disulfide; p,p'-DINITRODIPHENYL DISULFIDE; di(4-nitrophenyl) disulphide; p,p′-Dinitrodiphenyl disulfide; NSC 4566; NSC 677446; Bis(4-nitrophenyl) disulfide; Bis(p-nitrophenyl) disulfide; 4-Nitrophenyl disulfide; 1,2-Bis(4-nitrophenyl)disulfane; 双(4-硝基苯基)二硫化物; 双(对硝基苯基)二硫醚; 4,4'-二硝基二苯二硫

Database IDs

• CAS Number: 537-91-7; 100-32-3
• EC Number: 202-840-5
• MDL Number: MFCD00003573
• PubChem SID: 24897550; 162070444
• PubChem CID: 7496

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4537134
• LogD (pH = 7.4): 4.4537134
• Log P: 4.4537134
• Molar Refractivity: 75.1012 cm^3
• Polarizability: 29.804108 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: JO1550000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Linear Formula: (O2NC6H4)2S2

DETAILS

MP Biomedicals - 05202237

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N21022

Packaging
25, 100 g in glass bottle
Application
Reactant or reagent involved in:
• Electrophilic cyclization of 2-alkynylanisoles1 or alkynylanilines2
• Oxidative chlorination to sulfonyl chlorides3
• Arylation with triarylbismuthanes4
• Decarboxylative cross-coupling with dialkoxybenzoic acids5
• Disulfidation of alkenes6