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88-82-4 molecular structure
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2,3,5-triiodobenzoic acid

ChemBase ID: 71735
Molecular Formular: C7H3I3O2
Molecular Mass: 499.81093
Monoisotopic Mass: 499.72672334
SMILES and InChIs

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

Cite this record

CBID:71735 http://www.chembase.cn/molecule-71735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
Acid pKa 3.0285428  H Acceptors
H Donor LogD (pH = 5.5) 1.9811684 
LogD (pH = 7.4) 0.9465578  Log P 4.417662 
Molar Refractivity 73.4017 cm3 Polarizability 29.142723 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220 - 222°C expand Show data source
220-222 °C(lit.) expand Show data source
220-222°C expand Show data source
220-222°C expand Show data source
223-224°C expand Show data source
Hydrophobicity(logP)
4.688 expand Show data source
Storage Condition
0°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
IRRITANT expand Show data source
Light Sensitive expand Show data source
RTECS
DH9275000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
22-36/37/38 expand Show data source
R:22 expand Show data source
Safety Statements
22-26-36 expand Show data source
26-36/37 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
plant cell culture tested expand Show data source
Linear Formula
I3C6H2CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152169 external link
Free Acid
Off-white to yellow crystals.
Inhibits growth action of 2,4-dichlorophenoxyacetic acid.
Sigma Aldrich - T5910 external link
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 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - 120979 external link
Packaging
10, 100 g in poly bottle
Sigma Aldrich - 45702 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Phytochemisty, 10: 1213, (1971).
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PATENTS

PATENTS

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INTERNET

INTERNET

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