3-(4-iodophenyl)propanoic acid

• ChemBase ID: 10624
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: c1c(ccc(c1)CCC(=O)O)I
• Canonical SMILES: OC(=O)CCc1ccc(cc1)I
• InChI: InChI=1S/C9H9IO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
• InChIKey: SJMRZGIIQIWIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenyl)propanoic acid
• IUPAC Traditional name: 3-(4-iodophenyl)propanoic acid
• Synonyms: 4-Iodohydrocinnamic acid; 3-(4-Iodophenyl)propanoic acid; 3-(4-Iodophenyl)propionic acid

Database IDs

• CAS Number: 1643-29-4
• MDL Number: MFCD00017597
• PubChem SID: 160973931
• PubChem CID: 233238

CALCULATED PROPERTIES

• Acid pKa: 3.4570212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95155394
• LogD (pH = 7.4): -0.40327403
• Log P: 2.9845073
• Molar Refractivity: 55.3291 cm^3
• Polarizability: 21.583096 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%

DETAILS

Apollo Scientific Ltd - OR6478

Radiopharmaceutical precursor