2-methoxy-5-(pentafluoro-λ6-sulfanyl)benzonitrile

• ChemBase ID: 294966
• Molecular Formular: C8H6F5NOS
• Molecular Mass: 259.196356
• Monoisotopic Mass: 259.00902592
• SMILES: S(c1ccc(c(c1)C#N)OC)(F)(F)(F)(F)F
• Canonical SMILES: N#Cc1cc(ccc1OC)S(F)(F)(F)(F)F
• InChI: InChI=1S/C8H6F5NOS/c1-15-8-3-2-7(4-6(8)5-14)16(9,10,11,12)13/h2-4H,1H3
• InChIKey: PJEIIZOKLWCTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(pentafluoro-λ^6-sulfanyl)benzonitrile
• IUPAC Traditional name: 2-methoxy-5-(pentafluoro-λ^6-sulfanyl)benzonitrile
• Synonyms: 2-Methoxy-5-(pentafluorosulfur)benzonitrile; 2-Methoxy-5-(pentafluorothio)benzonitrile

Database IDs

• MDL Number: MFCD16652491
• PubChem SID: 180680497
• PubChem CID: 66523621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4915
• LogD (pH = 7.4): 3.4915
• Log P: 3.4915
• Molar Refractivity: 50.9214 cm^3
• Polarizability: 18.41018 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%