1-nitro-3-(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 7931
• Molecular Formular: C6H4F5NO2S
• Molecular Mass: 249.158476
• Monoisotopic Mass: 248.98829047
• SMILES: c1ccc(cc1S(F)(F)(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h1-4H
• InChIKey: FSTNQYCPXJMFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-(pentafluoro-$l^{6}-sulfanyl)benzene; 1-nitro-3-(pentafluoro-λ^6-sulfanyl)benzene
• IUPAC Traditional name: 1-nitro-3-(pentafluoro-$l^{6}-sulfanyl)benzene; 1-nitro-3-(pentafluoro-λ^6-sulfanyl)benzene
• Synonyms: 3-Nitrobenzenesulfur pentafluoride; 3-(Pentafluorothio)nitrobenzene; 3-Nitrophenylsulphur pentafluoride 96+%; 3-Nitrophenylsulfur pentafluoride; 3-Nitrophenylsulfur pentafluoride; 3-硝基苯基五氟化硫

Database IDs

• CAS Number: 2613-26-5
• EC Number: 447-600-2
• MDL Number: MFCD00221621
• Beilstein Number: 2699206
• PubChem SID: 160971238
• PubChem CID: 2775738

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: 16.195368 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106 °C/2 mmHg(lit.); 106°C/2mm; 106°C/2mm
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.662; 1.662 g/mL at 25 °C(lit.)
• Refractive Index: 1.476; 1.4760; n20/D 1.477(lit.)

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant/Store under Argon
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37; 23/24/25-36/38
• Safety Statements: 26; 4-9-20-23-26-27-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331-H315-H319; H302-H319-H332-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: O2NC6H4SF5

DETAILS

Sigma Aldrich - 697656

Packaging
1 g in glass bottle