5-(4-iodophenyl)pentanoic acid

• ChemBase ID: 268320
• Molecular Formular: C11H13IO2
• Molecular Mass: 304.12419
• Monoisotopic Mass: 303.99602766
• SMILES: C(=O)(O)CCCCc1ccc(I)cc1
• Canonical SMILES: OC(=O)CCCCc1ccc(cc1)I
• InChI: InChI=1S/C11H13IO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8H,1-4H2,(H,13,14)
• InChIKey: AVVFIQYGBUOFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-iodophenyl)pentanoic acid
• IUPAC Traditional name: 5-(4-iodophenyl)pentanoic acid
• Synonyms: 5-(4-iodophenyl)pentanoic acid

Database IDs

• MDL Number: MFCD11188214
• PubChem SID: 164324230
• PubChem CID: 40479721

CALCULATED PROPERTIES

• Acid pKa: 3.758468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1313279
• LogD (pH = 7.4): 0.5926802
• Log P: 3.8736446
• Molar Refractivity: 64.5311 cm^3
• Polarizability: 25.125885 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.934

Product Information

• Purity: 95%