4-amino-3,5-diiodobenzoic acid

• ChemBase ID: 83979
• Molecular Formular: C7H5I2NO2
• Molecular Mass: 388.92904
• Monoisotopic Mass: 388.84097441
• SMILES: O=C(c1cc(c(c(c1)I)N)I)O
• Canonical SMILES: OC(=O)c1cc(I)c(c(c1)I)N
• InChI: InChI=1S/C7H5I2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
• InChIKey: WXTVPMWCUMEVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-diiodobenzoic acid
• IUPAC Traditional name: 4-amino-3,5-diiodobenzoic acid
• Synonyms: 4-amino-3,5-diiodobenzoic acid; 4-Amino-3,5-diiodobenzoic acid; 4-氨基-3,5-二碘苯甲酸

Database IDs

• CAS Number: 2122-61-4
• EC Number: 218-331-6
• MDL Number: MFCD00007684
• Beilstein Number: 2103037
• PubChem SID: 162071095
• PubChem CID: 16460

CALCULATED PROPERTIES

• Acid pKa: 4.4845243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6049806
• LogD (pH = 7.4): -0.16218914
• Log P: 2.6597917
• Molar Refractivity: 64.7396 cm^3
• Polarizability: 24.709795 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Light Sensitive
• RTECS: DG2310000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; tech. 90%