4-(4-iodophenoxy)butanoic acid

• ChemBase ID: 262481
• Molecular Formular: C10H11IO3
• Molecular Mass: 306.09701
• Monoisotopic Mass: 305.97529221
• SMILES: C(=O)(O)CCCOc1ccc(I)cc1
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1)I
• InChI: InChI=1S/C10H11IO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
• InChIKey: KNJVONAIYWOGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182804
• PubChem SID: 164318391
• PubChem CID: 22915474

CALCULATED PROPERTIES

• Acid pKa: 3.3599524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6223583
• LogD (pH = 7.4): -0.66451836
• Log P: 2.7481763
• Molar Refractivity: 61.4227 cm^3
• Polarizability: 24.14946 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 3.301

Product Information

• Purity: 95%