3-(4-methoxyphenoxy)propanoic acid

• ChemBase ID: 50242
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(CCOc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)OCCC(=O)O
• InChI: InChI=1S/C10H12O4/c1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: SGTCAUQLJIKBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-methoxyphenoxy)propanoic acid
• Synonyms: 3-(4-Methoxyphenoxy)propanoic acid; 3-(4-Methoxy-phenoxy)-propionic acid

Database IDs

• CAS Number: 20811-60-3
• MDL Number: MFCD00020515
• PubChem SID: 162055005
• PubChem CID: 290478

CALCULATED PROPERTIES

• Acid pKa: 3.6678808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45693365
• LogD (pH = 7.4): -1.94523
• Log P: 1.3728993
• Molar Refractivity: 49.7684 cm^3
• Polarizability: 19.597473 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Partition Coefficient: 1.411
• Hydrophobicity(logP): 1.699

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%