1-(4-butylphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 94873
• Molecular Formular: C12H13F3O
• Molecular Mass: 230.2262296
• Monoisotopic Mass: 230.0918497
• SMILES: O=C(c1ccc(cc1)CCCC)C(F)(F)F
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C12H13F3O/c1-2-3-4-9-5-7-10(8-6-9)11(16)12(13,14)15/h5-8H,2-4H2,1H3
• InChIKey: XIVOMWSWGCFRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butylphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-butylphenyl)-2,2,2-trifluoroethanone
• Synonyms: 4'-Butyl-2,2,2-trifluoroacetophenone 97%; 4-Butyl-α,α,α-trifluoroacetophenone; Carbonate ionophore IV solution; 4-丁基-α,α,α-三氟苯乙酮; 碳酸盐离子载体 IV 溶液

Database IDs

• CAS Number: 40739-44-4
• MDL Number: MFCD00214157
• Beilstein Number: 2105281
• PubChem SID: 24853072; 162081527
• PubChem CID: 595109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5103493
• LogD (pH = 7.4): 4.5103493
• Log P: 4.5103493
• Molar Refractivity: 56.3152 cm^3
• Polarizability: 20.596107 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2056
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 19-36/37
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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

• Concentration: in THF (50 mg/0.5 mL)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C12H13F3O

DETAILS

Sigma Aldrich - 21856

General description
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Other Notes
Lipophilic, neutral ionophore for the determination of carbonate and hydroxide with solvent polymeric membrane electrodes1,2
Physical form
solution in 0.5 mL tetrahydrofuran
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH