2-[(trifluoromethyl)sulfanyl]benzaldehyde

• ChemBase ID: 98426
• Molecular Formular: C8H5F3OS
• Molecular Mass: 206.1849096
• Monoisotopic Mass: 206.00132044
• SMILES: S(c1c(cccc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1ccccc1SC(F)(F)F
• InChI: InChI=1S/C8H5F3OS/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-5H
• InChIKey: JQSKYLMRBFOYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trifluoromethyl)sulfanyl]benzaldehyde
• IUPAC Traditional name: 2-[(trifluoromethyl)sulfanyl]benzaldehyde
• Synonyms: 2-[(Trifluoromethyl)sulphanyl]benzaldehyde; 2-Formylphenyl trifluoromethyl sulphide; 2-[(Trifluoromethyl)thio]benzaldehyde 95%

Database IDs

• CAS Number: 57830-48-5
• MDL Number: MFCD00236334
• PubChem SID: 162084858
• PubChem CID: 2777842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6544745
• LogD (pH = 7.4): 3.6544745
• Log P: 3.6544745
• Molar Refractivity: 45.6275 cm^3
• Polarizability: 16.510023 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold/Store under Argon