4-(4-fluorophenyl)-2-(trifluoromethyl)butanoic acid

• ChemBase ID: 99691
• Molecular Formular: C11H10F4O2
• Molecular Mass: 250.1895128
• Monoisotopic Mass: 250.06169244
• SMILES: O=C(C(CCc1ccc(cc1)F)C(F)(F)F)O
• Canonical SMILES: OC(=O)C(C(F)(F)F)CCc1ccc(cc1)F
• InChI: InChI=1S/C11H10F4O2/c12-8-4-1-7(2-5-8)3-6-9(10(16)17)11(13,14)15/h1-2,4-5,9H,3,6H2,(H,16,17)
• InChIKey: BPFKBGMJHBFEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-2-(trifluoromethyl)butanoic acid
• IUPAC Traditional name: 4-(4-fluorophenyl)-2-(trifluoromethyl)butanoic acid
• Synonyms: 4-(4-Fluorophenyl)-2-(trifluoromethyl)butanoic acid; 4-(4-Fluorphenyl)-2-(trifluormethyl)-buttersäure; 4-(4-Fluorophenyl)-2-(trifluoromethyl)butanoic acid; 4-(4-氟苯基)-2-(三氟甲基)丁酸

Database IDs

• CAS Number: 932710-60-6
• MDL Number: MFCD09038433
• PubChem SID: 24885240; 162085948
• PubChem CID: 16218287

CALCULATED PROPERTIES

• Acid pKa: 3.7078307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7590058
• LogD (pH = 7.4): 0.24796484
• Log P: 3.5502467
• Molar Refractivity: 52.291 cm^3
• Polarizability: 19.309855 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Impurities: 3.6% ethyl acetate; related aromatic impurities
• Empirical Formula (Hill Notation): C11H10F4O2

DETAILS

Sigma Aldrich - 674826

Packaging
250 mg in glass bottle