2-{3-[(4-fluorophenyl)methoxy]phenyl}acetic acid

• ChemBase ID: 297708
• Molecular Formular: C15H13FO3
• Molecular Mass: 260.2603232
• Monoisotopic Mass: 260.0848725
• SMILES: c1cc(cc(c1)OCc1ccc(cc1)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)OCc1ccc(cc1)F
• InChI: InChI=1S/C15H13FO3/c16-13-6-4-11(5-7-13)10-19-14-3-1-2-12(8-14)9-15(17)18/h1-8H,9-10H2,(H,17,18)
• InChIKey: CELQIKDLMWUHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4-fluorophenyl)methoxy]phenyl}acetic acid
• IUPAC Traditional name: {3-[(4-fluorophenyl)methoxy]phenyl}acetic acid
• Synonyms: 3-(4-Fluorobenzyloxy)phenylacetic acid; 3-(4-氟苯甲氧基)苯乙酸

Database IDs

• CAS Number: 125721-49-5
• MDL Number: MFCD08061097
• PubChem SID: 180683239
• PubChem CID: 11974817

CALCULATED PROPERTIES

• Acid pKa: 3.8664942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6824925
• LogD (pH = 7.4): 0.08991876
• Log P: 3.320498
• Molar Refractivity: 68.6578 cm^3
• Polarizability: 26.302462 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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