1-(benzylsulfanyl)-2-nitrobenzene

• ChemBase ID: 42189
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: c1ccc(c(c1)SCc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1SCc1ccccc1
• InChI: InChI=1S/C13H11NO2S/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: BNRRWFHXFMJHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzylsulfanyl)-2-nitrobenzene
• IUPAC Traditional name: 1-(benzylsulfanyl)-2-nitrobenzene
• Synonyms: 1-(Benzylsulfanyl)-2-nitrobenzene; Benzyl 2-nitrophenyl thioether

Database IDs

• CAS Number: 22057-44-9
• MDL Number: MFCD00031120
• PubChem SID: 162046952
• PubChem CID: 370021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1621423
• LogD (pH = 7.4): 4.1621423
• Log P: 4.1621423
• Molar Refractivity: 70.8034 cm^3
• Polarizability: 26.669682 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 81 °C; 80-81°C

Safety Information

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

Product Information

• Purity: >95%