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

• ChemBase ID: 93440
• Molecular Formular: C7H5F5OS
• Molecular Mass: 232.171016
• Monoisotopic Mass: 231.99812688
• SMILES: S(c1ccc(cc1)C=O)(F)(F)(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H5F5OS/c8-14(9,10,11,12)7-3-1-6(5-13)2-4-7/h1-5H
• InChIKey: OTOYBKNIUCEPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 401892-84-0
• MDL Number: MFCD03788518
• PubChem SID: 162080125
• PubChem CID: 2779207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6047
• LogD (pH = 7.4): 3.6047
• Log P: 3.6047
• Molar Refractivity: 45.3206 cm^3
• Polarizability: 15.96854 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; Toxic/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%