3-(pentafluoro-λ6-sulfanyl)aniline

• ChemBase ID: 61432
• Molecular Formular: C6H6F5NS
• Molecular Mass: 219.175556
• Monoisotopic Mass: 219.0141113
• SMILES: S(c1cc(ccc1)N)(F)(F)(F)(F)F
• Canonical SMILES: Nc1cccc(c1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-2-5(12)4-6/h1-4H,12H2
• InChIKey: NUFLICUHOXHWER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluoro-λ^6-sulfanyl)aniline; 3-(pentafluoro-$l^{6}-sulfanyl)aniline
• IUPAC Traditional name: 3-(pentafluoro-λ^6-sulfanyl)aniline; 3-(pentafluoro-$l^{6}-sulfanyl)aniline
• Synonyms: 3-(Pentafluorothio)aniline; 3-Aminophenylsulphur pentafluoride; 3-(Pentafluorothio)aniline; 3-Aminophenylsulfur pentafluoride

Database IDs

• CAS Number: 2993-22-8
• MDL Number: MFCD00674199
• PubChem SID: 162027173
• PubChem CID: 2779188

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1459985
• LogD (pH = 7.4): 3.146
• Log P: 3.146
• Molar Refractivity: 43.437 cm^3
• Polarizability: 15.166516 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35°C
• Boiling Point: 87°C/3.2mm

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Irritant/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%