2-(3-propoxyphenyl)acetic acid

• ChemBase ID: 240929
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(Cc1cc(OCCC)ccc1)O
• Canonical SMILES: CCCOc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C11H14O3/c1-2-6-14-10-5-3-4-9(7-10)8-11(12)13/h3-5,7H,2,6,8H2,1H3,(H,12,13)
• InChIKey: BNRVFOGZGZLVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-propoxyphenyl)acetic acid
• IUPAC Traditional name: (3-propoxyphenyl)acetic acid
• Synonyms: 2-(3-propoxyphenyl)acetic acid

Database IDs

• MDL Number: MFCD07754771
• PubChem SID: 164296839
• PubChem CID: 7139425

CALCULATED PROPERTIES

• Acid pKa: 4.3203225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1271067
• LogD (pH = 7.4): -0.6154513
• Log P: 2.3326533
• Molar Refractivity: 53.1014 cm^3
• Polarizability: 20.72341 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.391

Product Information

• Purity: 95%