6-(4-iodophenyl)hexanoic acid

• ChemBase ID: 268383
• Molecular Formular: C12H15IO2
• Molecular Mass: 318.15077
• Monoisotopic Mass: 318.01167772
• SMILES: C(=O)(O)CCCCCc1ccc(I)cc1
• Canonical SMILES: OC(=O)CCCCCc1ccc(cc1)I
• InChI: InChI=1S/C12H15IO2/c13-11-8-6-10(7-9-11)4-2-1-3-5-12(14)15/h6-9H,1-5H2,(H,14,15)
• InChIKey: UTWLOJBITUCZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-iodophenyl)hexanoic acid
• IUPAC Traditional name: 6-(4-iodophenyl)hexanoic acid
• Synonyms: 6-(4-iodophenyl)hexanoic acid

Database IDs

• MDL Number: MFCD12172608
• PubChem SID: 164324293
• PubChem CID: 43446909

CALCULATED PROPERTIES

• Acid pKa: 4.7046313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4591165
• LogD (pH = 7.4): 1.6813518
• Log P: 4.3182135
• Molar Refractivity: 69.1321 cm^3
• Polarizability: 26.937346 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 4.463

Product Information

• Purity: 95%