3,4,5-triiodobenzoic acid

• ChemBase ID: 111467
• Molecular Formular: C7H3I3O2
• Molecular Mass: 499.81093
• Monoisotopic Mass: 499.72672334
• SMILES: OC(=O)c1cc(I)c(I)c(I)c1
• Canonical SMILES: OC(=O)c1cc(I)c(c(c1)I)I
• InChI: InChI=1S/C7H3I3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
• InChIKey: UCBKDZNMPMBJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-triiodobenzoic acid
• IUPAC Traditional name: benzoic acid, 3,4,5-triiodo-
• Synonyms: 3,4,5-TRIIODOBENZOIC ACID

Database IDs

• CAS Number: 2338-20-7
• EC Number: 219-050-1
• PubChem SID: 162098112
• PubChem CID: 16857

CALCULATED PROPERTIES

• Acid pKa: 3.779232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.695406
• LogD (pH = 7.4): 1.1458652
• Log P: 4.417662
• Molar Refractivity: 73.4017 cm^3
• Polarizability: 29.146435 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DH9290000

DETAILS

MP Biomedicals - 05219341

MP Biomedicals Rare Chemical collection