3-amino-2,4,6-triiodobenzoic acid

• ChemBase ID: 55919
• Molecular Formular: C7H4I3NO2
• Molecular Mass: 514.82557
• Monoisotopic Mass: 514.73762237
• SMILES: c1(c(c(c(cc1I)I)N)I)C(=O)O
• Canonical SMILES: OC(=O)c1c(I)cc(c(c1I)N)I
• InChI: InChI=1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)
• InChIKey: QMQFFHSJUJDRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,4,6-triiodobenzoic acid
• IUPAC Traditional name: 3-amino-2,4,6-triiodobenzoic acid
• Synonyms: 3-Amino-2,4,6-triiodobenzoic acid; 3-Amino-2,4,6-triiodobenzoic acid; 3-氨基-2,4,6-三碘苯甲酸

Database IDs

• CAS Number: 3119-15-1
• EC Number: 221-493-0
• MDL Number: MFCD00007681
• PubChem SID: 162060682
• PubChem CID: 18387

CALCULATED PROPERTIES

• Acid pKa: 3.1930504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2926854
• LogD (pH = 7.4): 0.13985313
• Log P: 3.5887363
• Molar Refractivity: 78.1021 cm^3
• Polarizability: 30.328848 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 196°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99% (dry wt.), may cont. up to 1 mole of water

DETAILS

MP Biomedicals - 05207075

MP Biomedicals Rare Chemical collection