2-hydroxy-2-(4-propoxyphenyl)acetic acid

• ChemBase ID: 43746
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(C(c1ccc(cc1)OCCC)O)O
• Canonical SMILES: CCCOc1ccc(cc1)C(C(=O)O)O
• InChI: InChI=1S/C11H14O4/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,10,12H,2,7H2,1H3,(H,13,14)
• InChIKey: UBHMYNPCDNGWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(4-propoxyphenyl)acetic acid
• IUPAC Traditional name: hydroxy(4-propoxyphenyl)acetic acid
• Synonyms: 4-Propoxymandelic acid; Hydroxy(4-propoxyphenyl)acetic acid; 2-Hydroxy-2-(4-propoxyphenyl)acetic acid

Database IDs

• CAS Number: 79694-16-9
• MDL Number: MFCD07368282
• PubChem SID: 162048509
• PubChem CID: 10867545

CALCULATED PROPERTIES

• Acid pKa: 3.4135468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45711955
• LogD (pH = 7.4): -1.7819571
• Log P: 1.6174947
• Molar Refractivity: 54.4396 cm^3
• Polarizability: 21.367239 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%