4-(4-iodophenyl)butanoic acid

• ChemBase ID: 144573
• Molecular Formular: C10H11IO2
• Molecular Mass: 290.09761
• Monoisotopic Mass: 289.98037759
• SMILES: c1cc(ccc1CCCC(=O)O)I
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)I
• InChI: InChI=1S/C10H11IO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)
• InChIKey: OGOMLUBUDYFIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-iodophenyl)butanoic acid
• IUPAC Traditional name: 4-(4-iodophenyl)butanoic acid
• Synonyms: 4-Iodobenzenebutanoic acid; 4-(p-Iodophenyl)butyric acid; 4-(对碘苯基)丁酸

Database IDs

• CAS Number: 27913-58-2
• MDL Number: MFCD00063353
• PubChem SID: 24896076; 162238785
• PubChem CID: 4645427

CALCULATED PROPERTIES

• Acid pKa: 3.5951939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5290823
• LogD (pH = 7.4): 0.0843653
• Log P: 3.429076
• Molar Refractivity: 59.9301 cm^3
• Polarizability: 23.386475 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C10H11IO2

DETAILS

Sigma Aldrich - I5634

Packaging
5 g in poly bottle
Application
Reactant involved in:
• Synthesis of meta- and paracyclophanes containing unsaturated amino acids1
• Intramolecular Friedel-Crafts reactions for synthesis of 1-tetralones2Involved in investigations of pharmacological activity pertaining to:
• Apoptosis, proliferation, and histon deacetylase activity in human colorectal cancer cells3,4
• Portable albumin binders for extending the half-life of contrast agents5