3-(2-methoxyphenoxy)propanoic acid

• ChemBase ID: 50243
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(CCOc1c(OC)cccc1)O
• Canonical SMILES: COc1ccccc1OCCC(=O)O
• InChI: InChI=1S/C10H12O4/c1-13-8-4-2-3-5-9(8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: TXQJIMNDEHCONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxy)propanoic acid
• IUPAC Traditional name: 3-(2-methoxyphenoxy)propanoic acid
• Synonyms: 3-(2-Methoxyphenoxy)propanoic acid; 3-(2-Methoxy-phenoxy)-propionic acid

Database IDs

• CAS Number: 20370-80-3; 6342-77-4
• MDL Number: MFCD01931914
• PubChem SID: 162055006
• PubChem CID: 776001

CALCULATED PROPERTIES

• Acid pKa: 3.9479527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18661198
• LogD (pH = 7.4): -1.8152586
• Log P: 1.3728993
• Molar Refractivity: 49.7684 cm^3
• Polarizability: 19.599815 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Partition Coefficient: 1.16074
• Hydrophobicity(logP): 1.349

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%