1-nitro-4-(pentafluoro-λ6-sulfanyl)benzene

• ChemBase ID: 7930
• Molecular Formular: C6H4F5NO2S
• Molecular Mass: 249.158476
• Monoisotopic Mass: 248.98829047
• SMILES: c1cc(ccc1S(F)(F)(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14/h1-4H
• InChIKey: AGNCKMHGYZKMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(pentafluoro-λ^6-sulfanyl)benzene; 1-nitro-4-(pentafluoro-$l^{6}-sulfanyl)benzene
• IUPAC Traditional name: 1-nitro-4-(pentafluoro-λ^6-sulfanyl)benzene; 1-nitro-4-(pentafluoro-$l^{6}-sulfanyl)benzene
• Synonyms: 4-(Pentafluorothio)nitrobenzene; 4-Nitrophenylsulphur pentafluoride; 4-Nitrobenzenesulfur pentafluoride; 4-Nitrophenylsulfur pentafluoride; 4-Nitrophenylsulfur pentafluoride; 4-硝基苯五氟化硫

Database IDs

• CAS Number: 2613-27-6
• MDL Number: MFCD00221619
• Beilstein Number: 1986023
• PubChem SID: 160971237
• PubChem CID: 2775740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8828
• LogD (pH = 7.4): 3.8828
• Log P: 3.8828
• Molar Refractivity: 45.0571 cm^3
• Polarizability: 16.196743 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C; 36-38°C; 38°C
• Boiling Point: 76-77°C/12mm; 76-77°C/12mm
• Refractive Index: 1.4729

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 23/24/25-36/38
• Safety Statements: 26-27-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H331-H315-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%