2-(carboxymethyl)-5-iodobenzoic acid

• ChemBase ID: 802793
• Molecular Formular: C9H7IO4
• Molecular Mass: 306.05395
• Monoisotopic Mass: 305.9389067
• SMILES: c1(C(=O)O)c(ccc(c1)I)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1C(=O)O)I
• InChI: InChI=1S/C9H7IO4/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4H,3H2,(H,11,12)(H,13,14)
• InChIKey: MLOZRUIGTDCKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethyl)-5-iodobenzoic acid
• IUPAC Traditional name: 2-(carboxymethyl)-5-iodobenzoic acid
• Synonyms: 2-(CARBOXYMETHYL)-5-IODOBENZOIC ACID

Database IDs

• CAS Number: 423178-18-1

CALCULATED PROPERTIES

• Acid pKa: 2.7247183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1784115
• LogD (pH = 7.4): -4.562088
• Log P: 2.1975214
• Molar Refractivity: 57.9843 cm^3
• Polarizability: 22.320168 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%