2-nitro-1-{[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl}-4-(trifluoromethyl)benzene

• ChemBase ID: 9814
• Molecular Formular: C14H6F6N2O4S2
• Molecular Mass: 444.3288592
• Monoisotopic Mass: 443.967318
• SMILES: c1(SSc2ccc(cc2[N+](=O)[O-])C(F)(F)F)ccc(cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1SSc1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H6F6N2O4S2/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-28-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H
• InChIKey: YDCXWQUDQRHVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-1-{[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl}-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-nitro-1-{[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl}-4-(trifluoromethyl)benzene
• Synonyms: 4,4'-Bis(trifluoromethyl)-2,2'-dinitrodiphenyldisulphide 97%; 4,4'-Bis(trifluoromethyl)-2,2'-dinitrodiphenyl disulfide

Database IDs

• CAS Number: 860-39-9
• MDL Number: MFCD00018043
• PubChem SID: 160973121
• PubChem CID: 13336

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.20941
• LogD (pH = 7.4): 6.20941
• Log P: 6.20941
• Molar Refractivity: 89.057 cm^3
• Polarizability: 32.645985 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 157-160°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%