4-(pentafluoro-$l^{6}-sulfanyl)aniline

• ChemBase ID: 93428
• Molecular Formular: C6H6F5NS
• Molecular Mass: 219.175556
• Monoisotopic Mass: 219.0141113
• SMILES: S(c1ccc(cc1)N)(F)(F)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-4H,12H2
• InChIKey: MZGZUHNSMNNSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentafluoro-$l^{6}-sulfanyl)aniline; 4-(pentafluoro-λ^6-sulfanyl)aniline
• IUPAC Traditional name: 4-(pentafluoro-$l^{6}-sulfanyl)aniline; 4-(pentafluoro-λ^6-sulfanyl)aniline
• Synonyms: 4-(Pentafluorothio)aniline; 4-(Pentafluorosulphanyl)aniline; 4-Aminophenylsulphur pentafluoride 98+%; 4-(Pentafluorosulfanyl)aniline; 4-Aminophenylsulfur pentafluoride; 4-(Pentafluorothio)aniline; 4-(pentafluoro-$l^{6}-sulfanyl)aniline; 4-(五氟硫代)苯胺

Database IDs

• CAS Number: 2993-24-0
• MDL Number: MFCD01076203
• PubChem SID: 162080113
• PubChem CID: 2779190

CALCULATED PROPERTIES

• Acid pKa: 18.575537
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.145833
• LogD (pH = 7.4): 3.145998
• Log P: 3.146
• Molar Refractivity: 43.437 cm^3
• Polarizability: 15.166766 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C; 64-67°C
• Hydrophobicity(logP): 2.148

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 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%