4-nitro-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

• ChemBase ID: 88535
• Molecular Formular: C12H7NO2S
• Molecular Mass: 229.25448
• Monoisotopic Mass: 229.01974947
• SMILES: s1c2c(cccc2)c2c1ccc(c2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C12H7NO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H
• InChIKey: GXLYVLHWXVRVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene; 4-nitro-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 4-nitro-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene; 4-nitro-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 3-Nitro-9-thiafluorene; 5-Nitro-[1,1'-biphenyl]-2,2-diyl sulphide; 2-Nitrodibenzo[b,d]thiophene; NSC 16062; 2-Nitrodibenzothiophene

Database IDs

• CAS Number: 6639-36-7
• MDL Number: MFCD00092341; MFCD01752536
• PubChem SID: 162075476
• PubChem CID: 95072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8848376
• LogD (pH = 7.4): 3.8848376
• Log P: 3.8848376
• Molar Refractivity: 61.9529 cm^3
• Polarizability: 25.887741 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - N495835

2-Nitrodibenzothiophene is a nitrated polycyclic aromatic hydrocarbon (PAH). 2-Nitrodibenzothiophene is removed from coal by hydrogenation in Tetralin.

REFERENCES

• Watanabe, T. et al.: Mut. Res. Gen. Toxicol. Environ. Mutagen., 388, 67 (1997)
• Gundermann, K.D.: U. S. Environ. Prot. Agency, Off. Res. Dev., 133 (1997)