2-(4-phenoxyphenoxy)acetic acid

• ChemBase ID: 253076
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: C(=O)(COc1ccc(Oc2ccccc2)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H12O4/c15-14(16)10-17-11-6-8-13(9-7-11)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
• InChIKey: NUTWPVOGVQFHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenoxyphenoxy)acetic acid
• IUPAC Traditional name: 4-phenoxyphenoxyacetic acid
• Synonyms: (4-phenoxyphenoxy)acetic acid

Database IDs

• CAS Number: 38559-90-9
• MDL Number: MFCD02720439
• PubChem SID: 164308986
• PubChem CID: 2369459

CALCULATED PROPERTIES

• Acid pKa: 2.9858508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31839073
• LogD (pH = 7.4): -0.68240243
• Log P: 2.793845
• Molar Refractivity: 64.8466 cm^3
• Polarizability: 25.529703 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.448

Product Information

• Purity: 95%