3-(2-iodophenyl)propanoic acid

• ChemBase ID: 91041
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: OC(=O)CCc1ccccc1I
• Canonical SMILES: OC(=O)CCc1ccccc1I
• InChI: InChI=1S/C9H9IO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: POJTZKMVSQVKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-iodophenyl)propanoic acid
• IUPAC Traditional name: 3-(2-iodophenyl)propanoic acid
• Synonyms: 3-(2-Iodophenyl)propanoic acid; 2-Iodobenzenepropanoic acid; 3-(2-Iodophenyl)propanoic acid; 3-(2-Iodophenyl)propionic acid

Database IDs

• CAS Number: 96606-95-0
• MDL Number: MFCD00040789
• PubChem SID: 162077745
• PubChem CID: 2736667

CALCULATED PROPERTIES

• Acid pKa: 3.4138646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91019714
• LogD (pH = 7.4): -0.4148621
• Log P: 2.9845073
• Molar Refractivity: 55.3291 cm^3
• Polarizability: 21.58417 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88°C; 87-92 °C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9IO2

DETAILS

Apollo Scientific Ltd - OR6479

Radiopharmaceutical precursor

Sigma Aldrich - 739138

包装
1 g in glass bottle