2-[4-(4-methylphenoxy)phenoxy]acetic acid

• ChemBase ID: 253698
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: C(=O)(COc1ccc(Oc2ccc(cc2)C)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)Oc1ccc(cc1)C
• InChI: InChI=1S/C15H14O4/c1-11-2-4-13(5-3-11)19-14-8-6-12(7-9-14)18-10-15(16)17/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: XUBGSSRLWMAMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylphenoxy)phenoxy]acetic acid
• IUPAC Traditional name: 4-(4-methylphenoxy)phenoxyacetic acid
• Synonyms: [4-(4-methylphenoxy)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD06260638
• PubChem SID: 164309608
• PubChem CID: 5120820

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.0043068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8486169
• LogD (pH = 7.4): -0.1668121
• Log P: 3.3072665
• Molar Refractivity: 69.8878 cm^3
• Polarizability: 27.291382 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.947

Product Information

• Purity: 95%