4-(4-fluorophenyl)butanoic acid

• ChemBase ID: 18479
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: C(=O)(CCCc1ccc(cc1)F)O
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C10H11FO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)
• InChIKey: XVQYBBYOYJXQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)butanoic acid
• IUPAC Traditional name: 4-(4-fluorophenyl)butanoic acid
• Synonyms: 4-(4-Fluorophenyl)butyric acid; 4-(4-Fluorophenyl)butyric acid; 4-(4-Fluorophenyl)butanoic acid 98%; 4-(4-Fluorophenyl)butyric acid; 4-(4-Fluoro-phenyl)-butyric acid; 4-(4-氟苯基)丁酸

Database IDs

• CAS Number: 589-06-0; 19883-57-9
• EC Number: 209-631-8
• MDL Number: MFCD03788503
• PubChem SID: 160981786
• PubChem CID: 68524

CALCULATED PROPERTIES

• Acid pKa: 4.179752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3049664
• LogD (pH = 7.4): -0.40429762
• Log P: 2.6428335
• Molar Refractivity: 46.784 cm^3
• Polarizability: 17.899784 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C; 45-47°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%