1-(methylsulfanyl)-3-nitrobenzene

• ChemBase ID: 13721
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: CSc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: CSc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
• InChIKey: GBGVXOUUXAIELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)-3-nitrobenzene
• IUPAC Traditional name: 1-(methylsulfanyl)-3-nitrobenzene
• Synonyms: 3-Nitrothioanisole

Database IDs

• CAS Number: 2524-76-7
• MDL Number: MFCD00024501
• PubChem SID: 160977028
• PubChem CID: 75656

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: 46.1416 cm^3
• Polarizability: 17.082996 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, STENCH
• TSCA Listed: false

Product Information

• Purity: 97%