2-(2-propoxyphenoxy)acetic acid

• ChemBase ID: 234318
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(COc1c(OCCC)cccc1)O
• Canonical SMILES: CCCOc1ccccc1OCC(=O)O
• InChI: InChI=1S/C11H14O4/c1-2-7-14-9-5-3-4-6-10(9)15-8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
• InChIKey: QUVUIHDKLGKXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270006
• PubChem SID: 164290228
• PubChem CID: 2103125

CALCULATED PROPERTIES

• Acid pKa: 3.6658356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18340868
• LogD (pH = 7.4): -1.3036991
• Log P: 2.0152168
• Molar Refractivity: 54.3416 cm^3
• Polarizability: 21.430267 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.147

Product Information

• Purity: 95%