1-(methylsulfanyl)-2-nitrobenzene

• ChemBase ID: 69114
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: S(c1c(cccc1)[N+](=O)[O-])C
• Canonical SMILES: CSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
• InChIKey: LYERWKWSYZQUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)-2-nitrobenzene
• IUPAC Traditional name: 1-(methylsulfanyl)-2-nitrobenzene
• Synonyms: Methyl (2-nitrophenyl)sulfane

Database IDs

• CAS Number: 3058-47-7
• MDL Number: MFCD03094691
• PubChem SID: 162034843
• PubChem CID: 247724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5414472
• LogD (pH = 7.4): 2.5414472
• Log P: 2.5414472
• Molar Refractivity: 45.1374 cm^3
• Polarizability: 17.091822 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%