2-[3-(hydroxymethyl)phenoxy]propanoic acid

• ChemBase ID: 241316
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(C(Oc1cc(CO)ccc1)C)O
• Canonical SMILES: OCc1cccc(c1)OC(C(=O)O)C
• InChI: InChI=1S/C10H12O4/c1-7(10(12)13)14-9-4-2-3-8(5-9)6-11/h2-5,7,11H,6H2,1H3,(H,12,13)
• InChIKey: MQNOWCALMQDTGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[3-(hydroxymethyl)phenoxy]propanoic acid
• Synonyms: 2-[3-(hydroxymethyl)phenoxy]propanoic acid

Database IDs

• MDL Number: MFCD16074970
• PubChem SID: 164297226
• PubChem CID: 21226224

CALCULATED PROPERTIES

• Acid pKa: 3.6243672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7768735
• LogD (pH = 7.4): -2.239408
• Log P: 1.0949724
• Molar Refractivity: 49.9156 cm^3
• Polarizability: 19.537891 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.621

Product Information

• Purity: 95%