1-nitro-2-[(2-nitrophenyl)disulfanyl]benzene

• ChemBase ID: 83326
• Molecular Formular: C12H8N2O4S2
• Molecular Mass: 308.33292
• Monoisotopic Mass: 307.99254875
• SMILES: [N+](=O)(c1c(cccc1)SSc1ccccc1[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1SSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H
• InChIKey: NXCKJENHTITELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-[(2-nitrophenyl)disulfanyl]benzene
• IUPAC Traditional name: disulfide, bis(2-nitrophenyl)
• Synonyms: o,o'-DINITRODIPHENYL DISULFIDE; 2-Nitrophenyl disulfide; Bis(2-nitrophenyl) disulfide; 2,2'-Dinitrodiphenyl disulfide; di(2-nitrophenyl) disulphide; 2,2-二硝基二苯二硫; 双(2-硝基苯基)二硫化物; 双(2-硝基苯基)-二硫化物

Database IDs

• CAS Number: 1155-00-6
• EC Number: 214-581-5
• MDL Number: MFCD00007130
• Beilstein Number: 1016770
• PubChem SID: 162070445; 24852879
• PubChem CID: 70861

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: 29.823154 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196°C; 194-197 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: (O2NC6H4)2S2

DETAILS

MP Biomedicals - 05202251

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 215228

Packaging
25 g in poly bottle