2-(3-methoxyphenoxy)propanoic acid

• ChemBase ID: 17704
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(cc(ccc1)OC)OC(C(=O)O)C
• Canonical SMILES: COc1cccc(c1)OC(C(=O)O)C
• InChI: InChI=1S/C10H12O4/c1-7(10(11)12)14-9-5-3-4-8(6-9)13-2/h3-7H,1-2H3,(H,11,12)
• InChIKey: QAVOEPJGKZAZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7309-52-6
• MDL Number: MFCD01931912
• PubChem SID: 160981011
• PubChem CID: 351742

CALCULATED PROPERTIES

• Acid pKa: 3.491932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29477915
• LogD (pH = 7.4): -1.6731284
• Log P: 1.7046509
• Molar Refractivity: 49.5629 cm^3
• Polarizability: 19.597755 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.822

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%