4-methyl-1-[(4-methyl-2-nitrophenyl)disulfanyl]-2-nitrobenzene

• ChemBase ID: 79871
• Molecular Formular: C14H12N2O4S2
• Molecular Mass: 336.38608
• Monoisotopic Mass: 336.02384887
• SMILES: [N+](=O)(c1cc(ccc1SSc1ccc(cc1[N+](=O)[O-])C)C)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])SSc1ccc(cc1[N+](=O)[O-])C
• 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
• InChIKey: MBTLEECRJWKPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-[(4-methyl-2-nitrophenyl)disulfanyl]-2-nitrobenzene
• IUPAC Traditional name: 4-methyl-1-[(4-methyl-2-nitrophenyl)disulfanyl]-2-nitrobenzene
• Synonyms: di(4-methyl-2-nitrophenyl) disulphide; 2-Nitro-p-tolyl disulfide; 2-硝基对甲苯基二硫化物

Database IDs

• CAS Number: 35350-31-3
• MDL Number: MFCD00087053
• PubChem SID: 162044634; 24864124
• PubChem CID: 98670

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.480556
• LogD (pH = 7.4): 5.480556
• Log P: 5.480556
• Molar Refractivity: 87.192 cm^3
• Polarizability: 33.336376 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 70%
• Grade: technical grade
• Linear Formula: [O2NC6H3(CH3)]2S2

DETAILS

Sigma Aldrich - 387428

Packaging
100 g in glass bottle
25 g in poly bottle