(3-bromophenyl)(2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate

• ChemBase ID: 144248
• Molecular Formular: C16H15BrF3IO3S
• Molecular Mass: 551.1571796
• Monoisotopic Mass: 549.89221
• SMILES: Cc1cc(c(c(c1)C)[I+]c1cccc(c1)Br)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.Brc1cccc(c1)[I+]c1c(C)cc(cc1C)C
• InChI: InChI=1S/C15H15BrI.CHF3O3S/c1-10-7-11(2)15(12(3)8-10)17-14-6-4-5-13(16)9-14;2-1(3,4)8(5,6)7/h4-9H,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: QTQFCDQRJRJUAN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromophenyl)(2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate
• IUPAC Traditional name: (3-bromophenyl)(2,4,6-trimethylphenyl)iodanium triflate
• Synonyms: (3-Bromophenyl)(2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate; (3-Bromophenyl)mesityliodonium triflate; (3-Bromophenyl)(2,4,6-trimethylphenyl)iodonium triflate

Database IDs

• CAS Number: 1203709-76-5
• MDL Number: MFCD20264881
• Beilstein Number: 20041340
• PubChem SID: 162238464
• PubChem CID: 44550063

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.872422
• LogD (pH = 7.4): 6.872422
• Log P: 6.872422
• Molar Refractivity: 87.6412 cm^3
• Polarizability: 36.123398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: ≥95%; ≥95% (HPLC)
• Compostion: carbon content, 33.0-36.8%
• Empirical Formula (Hill Notation): C16H15BrF3IO3S