2-(2-phenoxyethoxy)acetic acid

• ChemBase ID: 257959
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(O)COCCOc1ccccc1
• Canonical SMILES: OC(=O)COCCOc1ccccc1
• InChI: InChI=1S/C10H12O4/c11-10(12)8-13-6-7-14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
• InChIKey: NTSHWLVOTQQHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenoxyethoxy)acetic acid
• IUPAC Traditional name: (2-phenoxyethoxy)acetic acid
• Synonyms: (2-phenoxyethoxy)acetic acid

Database IDs

• MDL Number: MFCD01095904
• PubChem SID: 164313869
• PubChem CID: 4291934

CALCULATED PROPERTIES

• Acid pKa: 3.690106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5617827
• LogD (pH = 7.4): -2.06285
• Log P: 1.2465824
• Molar Refractivity: 49.6493 cm^3
• Polarizability: 19.61416 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%