3-(3-formylphenoxy)propanoic acid

• ChemBase ID: 265716
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(CCOc1cc(C=O)ccc1)O
• Canonical SMILES: O=Cc1cccc(c1)OCCC(=O)O
• InChI: InChI=1S/C10H10O4/c11-7-8-2-1-3-9(6-8)14-5-4-10(12)13/h1-3,6-7H,4-5H2,(H,12,13)
• InChIKey: VPDYHAJZJLWFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11649837
• PubChem SID: 164321626
• PubChem CID: 21554299

CALCULATED PROPERTIES

• Acid pKa: 3.725991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5306225
• LogD (pH = 7.4): -2.0517416
• Log P: 1.243073
• Molar Refractivity: 49.8892 cm^3
• Polarizability: 18.985289 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%