1-[(4-fluorophenyl)sulfanyl]-4-nitrobenzene

• ChemBase ID: 42042
• Molecular Formular: C12H8FNO2S
• Molecular Mass: 249.2608232
• Monoisotopic Mass: 249.02597772
• SMILES: c1(ccc(Sc2ccc(F)cc2)cc1)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8FNO2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H
• InChIKey: SORUMIWSFRGDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)sulfanyl]-4-nitrobenzene
• IUPAC Traditional name: 1-[(4-fluorophenyl)sulfanyl]-4-nitrobenzene
• Synonyms: 1-Fluoro-4-[(4-nitrophenyl)sulfanyl]benzene; 1-Fluoro-4-[(4-nitrophenyl)sulphanyl]benzene; 4-Fluoro-4'-nitrodiphenyl sulphide; 4-[(4-Fluorophenyl)thio]nitrobenzene

Database IDs

• CAS Number: 2438-85-9
• MDL Number: MFCD04117815
• PubChem SID: 162046805
• PubChem CID: 2783059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2446814
• LogD (pH = 7.4): 4.2446814
• Log P: 4.2446814
• Molar Refractivity: 66.2832 cm^3
• Polarizability: 24.496576 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 95 °C; 92-95°C

Safety Information

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

Product Information

• Purity: >95%