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

• ChemBase ID: 93443
• Molecular Formular: C7H4F5NS
• Molecular Mass: 229.170376
• Monoisotopic Mass: 228.99846123
• SMILES: S(c1ccc(cc1)C#N)(F)(F)(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H4F5NS/c8-14(9,10,11,12)7-3-1-6(5-13)2-4-7/h1-4H
• InChIKey: SGACKKUEROEDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentafluoro-$l^{6}-sulfanyl)benzonitrile; 4-(pentafluoro-λ^6-sulfanyl)benzonitrile
• IUPAC Traditional name: 4-(pentafluoro-$l^{6}-sulfanyl)benzonitrile; 4-(pentafluoro-λ^6-sulfanyl)benzonitrile
• Synonyms: 4-Cyanophenylsulphur pentafluoride; 4-(Pentafluorosulphanyl)benzonitrile; 4-(Pentafluorothio)benzonitrile; 4-(Pentafluorothio)benzonitrile

Database IDs

• CAS Number: 401892-85-1
• MDL Number: MFCD03788521
• PubChem SID: 162080128
• PubChem CID: 2779212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7442
• LogD (pH = 7.4): 3.7442
• Log P: 3.7442
• Molar Refractivity: 44.4582 cm^3
• Polarizability: 15.854914 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• 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: 97%