4-(3-formylphenoxy)butanoic acid

• ChemBase ID: 265460
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(O)CCCOc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCCCC(=O)O
• InChI: InChI=1S/C11H12O4/c12-8-9-3-1-4-10(7-9)15-6-2-5-11(13)14/h1,3-4,7-8H,2,5-6H2,(H,13,14)
• InChIKey: QHLKXVXBJDXSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09673366
• PubChem SID: 164321370
• PubChem CID: 16495682

CALCULATED PROPERTIES

• Acid pKa: 3.8796158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09361445
• LogD (pH = 7.4): -1.692269
• Log P: 1.5317341
• Molar Refractivity: 54.6442 cm^3
• Polarizability: 20.814491 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.756

Product Information

• Purity: 95%