3-(4-formylphenoxy)propanoic acid

• ChemBase ID: 258185
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(CCOc1ccc(C=O)cc1)O
• Canonical SMILES: O=Cc1ccc(cc1)OCCC(=O)O
• InChI: InChI=1S/C10H10O4/c11-7-8-1-3-9(4-2-8)14-6-5-10(12)13/h1-4,7H,5-6H2,(H,12,13)
• InChIKey: NWZYOUFOQRNNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-formylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-formylphenoxy)propanoic acid
• Synonyms: 3-(4-formylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD10009898
• PubChem SID: 164314095
• PubChem CID: 21404194

CALCULATED PROPERTIES

• Acid pKa: 3.718036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5383087
• LogD (pH = 7.4): -2.055044
• Log P: 1.243073
• Molar Refractivity: 49.8892 cm^3
• Polarizability: 18.984707 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%