2-(2-phenoxyethoxy)benzoic acid

• ChemBase ID: 228284
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(C(=O)O)c(OCCOc2ccccc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C15H14O4/c16-15(17)13-8-4-5-9-14(13)19-11-10-18-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: XTODKUCZLUADDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenoxyethoxy)benzoic acid
• IUPAC Traditional name: 2-(2-phenoxyethoxy)benzoic acid
• Synonyms: 2-(2-Phenoxy-ethoxy)-benzoic acid

Database IDs

• CAS Number: 101093-93-0
• MDL Number: MFCD02724891
• PubChem SID: 164284194
• PubChem CID: 2360902

CALCULATED PROPERTIES

• Acid pKa: 3.7159157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3337767
• LogD (pH = 7.4): -0.18178414
• Log P: 3.117207
• Molar Refractivity: 70.3296 cm^3
• Polarizability: 27.28808 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.361

Product Information

• Purity: 95%