1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene

• ChemBase ID: 74270
• Molecular Formular: C12H8N2O4S2
• Molecular Mass: 308.33292
• Monoisotopic Mass: 307.99254875
• SMILES: S(c1cc(ccc1)[N+](=O)[O-])Sc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)SSc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H
• InChIKey: ODOFDWDUSSFUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene
• IUPAC Traditional name: disulfide, bis(3-nitrophenyl)
• Synonyms: Bis(3-nitrophenyl) disulfide; Nitrophenide; 3-Nitrophenyl disulfide; 3,3'-Dinitrodiphenyl disulphide; 双(3-硝基苯基)二硫化物; 硝苯尼特; 3,3'-二硝基二苯二硫

Database IDs

• CAS Number: 537-91-7
• EC Number: 208-677-6
• MDL Number: MFCD00007246
• PubChem SID: 162039189; 24897549
• PubChem CID: 10842

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: 77.1096 cm^3
• Polarizability: 29.80336 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80 °C(lit.); 78-80°C

Safety Information

• Storage Warning: Harmful/Stench
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 98%
• Linear Formula: (O2NC6H4)2S2

DETAILS

Sigma Aldrich - N21006

Packaging
5 g in glass bottle