2,3,5-triiodobenzoic acid

• ChemBase ID: 71735
• Molecular Formular: C7H3I3O2
• Molecular Mass: 499.81093
• Monoisotopic Mass: 499.72672334
• SMILES: c1c(cc(c(c1C(=O)O)I)I)I
• Canonical SMILES: Ic1cc(I)c(c(c1)C(=O)O)I
• InChI: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
• InChIKey: ZMZGFLUUZLELNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-triiodobenzoic acid
• IUPAC Traditional name: 2,3,5-triiodobenzoic acid
• Synonyms: 2,3,5-Triiodobenzoic acid; TIBA; 2,3,5-Triiodobenzoic acid 98+%; 2,3,5-Triiodobenzoic acid; Floraltone; Johnkolor; 2,3,5-TIBA; Triiodobenzoic Acid; 2,3,5-三碘苯甲酸

Database IDs

• CAS Number: 88-82-4
• EC Number: 201-859-6
• MDL Number: MFCD00002420
• Beilstein Number: 1955088
• PubChem SID: 24900330; 162037148; 24847441
• PubChem CID: 6948

CALCULATED PROPERTIES

• Acid pKa: 3.0285428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9811684
• LogD (pH = 7.4): 0.9465578
• Log P: 4.417662
• Molar Refractivity: 73.4017 cm^3
• Polarizability: 29.142723 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C; 220-222 °C(lit.); 220-222°C; 220-222°C; 223-224°C
• Hydrophobicity(logP): 4.688

Safety Information

• Storage Condition: 0°C
• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT; Light Sensitive
• RTECS: DH9275000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38; R:22
• Safety Statements: 22-26-36; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC); 95%; 98%; 98+%
• Grade: PESTANAL®, analytical standard; technical grade
• Suitability: plant cell culture tested
• Linear Formula: I3C6H2CO2H

DETAILS

MP Biomedicals - 02152169

Free Acid
Off-white to yellow crystals.
Inhibits growth action of 2,4-dichlorophenoxyacetic acid.

Sigma Aldrich - T5910

Biochem/physiol Actions
2,3,5-Triiodobenzoic acid (TIBA) is an auxin transport inhibitor use to study the role of auxin flow during plant growth and development.

Sigma Aldrich - 246018

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 120979

Packaging
10, 100 g in poly bottle

Sigma Aldrich - 45702

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

• Phytochemisty, 10: 1213, (1971).