heptyl 4-(trifluoroacetyl)benzoate

• ChemBase ID: 156641
• Molecular Formular: C16H19F3O3
• Molecular Mass: 316.3154696
• Monoisotopic Mass: 316.12862913
• SMILES: CCCCCCCOC(=O)c1ccc(cc1)C(=O)C(F)(F)F
• Canonical SMILES: CCCCCCCOC(=O)c1ccc(cc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C16H19F3O3/c1-2-3-4-5-6-11-22-15(21)13-9-7-12(8-10-13)14(20)16(17,18)19/h7-10H,2-6,11H2,1H3
• InChIKey: CQFKNHZFYMLLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyl 4-(trifluoroacetyl)benzoate
• IUPAC Traditional name: heptyl 4-(trifluoroacetyl)benzoate
• Synonyms: ETH 6010; Heptyl 4-trifluoroacetylbenzoate; Carbonate ionophore I solution; 庚基4-三氟乙酰基苯甲酸酯; 碳酸盐离子载体 I 溶液

Database IDs

• CAS Number: 129476-47-7
• MDL Number: MFCD00143925
• Beilstein Number: 4754683
• PubChem SID: 162250778; 24852952
• PubChem CID: 608426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.324304
• LogD (pH = 7.4): 5.324304
• Log P: 5.324304
• Molar Refractivity: 77.1729 cm^3
• Polarizability: 28.820702 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2056
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2056 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C16H19F3O3

DETAILS

Sigma Aldrich - 21852

Application
Lipophilic, neutral ionophore selective for carboxylate and hydroxide. Used in solvent-polymeric membrane electrodes.
General description
Visit our Sensor Applications portal to learn more.
Physical form
solution in 0.5 mL tetrahydrofuran
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH