2-(3-formylphenoxy)propanoic acid

• ChemBase ID: 120559
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(C(Oc1cc(C=O)ccc1)C)O
• Canonical SMILES: O=Cc1cccc(c1)OC(C(=O)O)C
• InChI: InChI=1S/C10H10O4/c1-7(10(12)13)14-9-4-2-3-8(5-9)6-11/h2-7H,1H3,(H,12,13)
• InChIKey: RQNVJMDOWVHJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(3-formylphenoxy)propanoic acid
• Synonyms: 2-(3-formylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD03848135
• PubChem SID: 162214912
• PubChem CID: 2771925

CALCULATED PROPERTIES

• Acid pKa: 3.290084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6174369
• LogD (pH = 7.4): -1.8533577
• Log P: 1.5748245
• Molar Refractivity: 49.6837 cm^3
• Polarizability: 18.984684 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%