[3,4-dimethyl-2,5-bis(octyloxy)-6-{[(trifluoroacetyl)oxy]mercurio}phenyl]mercurio 2,2,2-trifluoroacetate

• ChemBase ID: 156789
• Molecular Formular: C28H40F6Hg2O6
• Molecular Mass: 987.7840192
• Monoisotopic Mass: 990.21419432
• SMILES: CCCCCCCCOc1c(c(c(c(c1[Hg]OC(=O)C(F)(F)F)[Hg]OC(=O)C(F)(F)F)OCCCCCCCC)C)C
• Canonical SMILES: CCCCCCCCOc1c(C)c(C)c(c(c1[Hg]OC(=O)C(F)(F)F)[Hg]OC(=O)C(F)(F)F)OCCCCCCCC
• InChI: InChI=1S/C24H40O2.2C2HF3O2.2Hg/c1-5-7-9-11-13-15-19-25-23-17-18-24(22(4)21(23)3)26-20-16-14-12-10-8-6-2;2*3-2(4,5)1(6)7;;/h5-16,19-20H2,1-4H3;2*(H,6,7);;/q;;;2*+1/p-2
• InChIKey: UMYVIFNPTFWRLT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4-dimethyl-2,5-bis(octyloxy)-6-{[(trifluoroacetyl)oxy]mercurio}phenyl]mercurio 2,2,2-trifluoroacetate
• IUPAC Traditional name: [3,4-dimethyl-2,5-bis(octyloxy)-6-{[(trifluoroacetyl)oxy]mercurio}phenyl]mercurio 2,2,2-trifluoroacetate
• Synonyms: ETH 9009; 4,5-Dimethyl-3,6-dioctyloxy-o-phenylene-bis(mercurytrifluoroacetate); Chloride ionophore II; 4,5-二甲基-3,6-二辛氧基-邻亚苯基-双(三氟乙酸汞); 氯离子载体 II

Database IDs

• CAS Number: 145889-57-2
• MDL Number: MFCD00214158
• PubChem SID: 162250926; 24854970
• PubChem CID: 16685039

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.8812
• LogD (pH = 7.4): 7.8812
• Log P: 7.8812
• Molar Refractivity: 137.9072 cm^3
• Polarizability: 67.363106 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 177-179 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2025
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-33-50/53
• Safety Statements: 13-28-36-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2025 6.1/PG 2

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C28H40F6Hg2O6

DETAILS

Sigma Aldrich - 24901

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore employed in solvent polymeric membrane electrodes for the assay of Cl- activity1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH