2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetonitrile

• ChemBase ID: 297314
• Molecular Formular: C8H5F6NS
• Molecular Mass: 261.1874192
• Monoisotopic Mass: 261.00468949
• SMILES: S(c1ccc(c(c1)F)CC#N)(F)(F)(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1F)S(F)(F)(F)(F)F
• InChI: InChI=1S/C8H5F6NS/c9-8-5-7(16(10,11,12,13)14)2-1-6(8)3-4-15/h1-2,5H,3H2
• InChIKey: YRJOIBSIPPXZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-4-(pentafluoro-λ^6-sulfanyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-fluoro-4-(pentafluoro-λ^6-sulfanyl)phenyl]acetonitrile
• Synonyms: 2-Fluoro-4-(pentafluorosulfur)phenylacetonitrile; 2-Fluoro-4-(pentafluorothio)phenylacetonitrile

Database IDs

• MDL Number: MFCD16652508
• PubChem SID: 180682845
• PubChem CID: 66523509

CALCULATED PROPERTIES

• Acid pKa: 10.567049
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5370963
• LogD (pH = 7.4): 3.5368052
• Log P: 3.5371
• Molar Refractivity: 49.2399 cm^3
• Polarizability: 17.445631 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37-60
• 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%