4-(4-formylphenoxy)butanoic acid

• ChemBase ID: 28603
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(O)CCCOc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCCC(=O)O
• InChI: InChI=1S/C11H12O4/c12-8-9-3-5-10(6-4-9)15-7-1-2-11(13)14/h3-6,8H,1-2,7H2,(H,13,14)
• InChIKey: GKECISRCTNHSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-formylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-formylphenoxy)butanoic acid
• Synonyms: 4-(4-Formylphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD02258439
• PubChem SID: 160991910
• PubChem CID: 3519190

CALCULATED PROPERTIES

• Acid pKa: 3.9477174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02800366
• LogD (pH = 7.4): -1.6565518
• Log P: 1.5317341
• Molar Refractivity: 54.6442 cm^3
• Polarizability: 20.813902 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false