4-phenyl-2-(trifluoromethyl)butanoic acid

• ChemBase ID: 99690
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: O=C(C(CCc1ccccc1)C(F)(F)F)O
• Canonical SMILES: OC(=O)C(C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C11H11F3O2/c12-11(13,14)9(10(15)16)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
• InChIKey: ILPBLRFRNISTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-(trifluoromethyl)butanoic acid
• IUPAC Traditional name: 4-phenyl-2-(trifluoromethyl)butanoic acid
• Synonyms: 4-Phenyl-2-(trifluoromethyl)butanoic acid; 4-Phenyl-2-(trifluoromethyl)butanoic acid; 4-苯基-2-(三氟甲基)丁酸

Database IDs

• MDL Number: MFCD09265081
• PubChem SID: 162085947; 24885242
• PubChem CID: 16218289

CALCULATED PROPERTIES

• Acid pKa: 4.1905055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.07987
• LogD (pH = 7.4): 0.36768326
• Log P: 3.4075449
• Molar Refractivity: 52.0746 cm^3
• Polarizability: 19.42742 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-61 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H11F3O2

DETAILS

Sigma Aldrich - 674850

Packaging
250 mg in glass bottle