4-(2-phenoxyethoxy)benzoic acid

• ChemBase ID: 118666
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: C(=O)(c1ccc(cc1)OCCOc1ccccc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCOc1ccccc1
• InChI: InChI=1S/C15H14O4/c16-15(17)12-6-8-14(9-7-12)19-11-10-18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
• InChIKey: MIFKBDZVXBJUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenoxyethoxy)benzoic acid
• IUPAC Traditional name: 4-(2-phenoxyethoxy)benzoic acid
• Synonyms: 4-(2-Phenoxyethoxy)benzoic acid

Database IDs

• CAS Number: 22219-63-2
• MDL Number: MFCD00020364
• PubChem SID: 162098095
• PubChem CID: 274547

CALCULATED PROPERTIES

• Acid pKa: 4.359222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9478779
• LogD (pH = 7.4): 0.1981091
• Log P: 3.117207
• Molar Refractivity: 70.3296 cm^3
• Polarizability: 27.285336 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.86274

Product Information

• Purity: 95+%