2-(4-propoxyphenoxy)acetic acid

• ChemBase ID: 251267
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(COc1ccc(cc1)OCCC)O
• Canonical SMILES: CCCOc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C11H14O4/c1-2-7-14-9-3-5-10(6-4-9)15-8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
• InChIKey: ZOZBDXUBFHRCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propoxyphenoxy)acetic acid
• IUPAC Traditional name: 4-propoxyphenoxyacetic acid
• Synonyms: (4-propoxyphenoxy)acetic acid

Database IDs

• CAS Number: 713509-19-4
• MDL Number: MFCD06823825
• PubChem SID: 164307177
• PubChem CID: 4794463

CALCULATED PROPERTIES

• Acid pKa: 3.27756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18891211
• LogD (pH = 7.4): -1.4155407
• Log P: 2.0152168
• Molar Refractivity: 54.3416 cm^3
• Polarizability: 21.427904 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.497

Product Information

• Purity: 95%