Basic information
- CAS
96-84-4- Standard SMILES
CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O- InChIKey
GOIQOQCNFWYSTQ-UHFFFAOYSA-N- Molecular formula
- C11H11I3O3
- Average molar mass
- 571.92 g/mol
- Monoisotopic mass
- 571.7842
Overview
Iophenoic acid is a member of benzenes and a monocarboxylic acid.
Names & identifiers
- Preferred name
- Iophenoxic Acid
- IUPAC
- 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid
- English name
- alpha-Ethyl-3-hydroxy-2,4,6-triiodohydrocinnamic acid
- Molecular formula
- C11H11I3O3
- Molecular weight
- 571.92
Names & synonyms
Iophenoxic acid96-84-4IOPHENOIC ACIDTeridaxAcido iofenoicoAcide iophenoiqueAcidum iophenoicumalpha-Ethyl-3-hydroxy-2,4,6-triiodohydrocinnamic acidDTXSID104626573TJC7JGUYalpha-Ethyl-3-hydroxy-2,4,6-triiodobenzenepropanoic acidDTXCID9026265
Show more names
JodoprolIophenoicTiloshadeTrilombrineIophenoicAcidtriiodoethionicacidalpha-ethyl-beta-(3-hydroxAcide iophenoique [INN-French]
RefChem:7912042-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid2-(3-hydroxy-2,4,6-triiodobenzyl)butanoic acidIophenoic acid [INN]NCGC00160625-01IOPHENOXIC ACID [MI]SCHEMBL966564CHEMBL1551165
Database identifiers
- CAS
96-84-4- PubChem CID
- 7315
- DTXSID
DTXSID1046265- ChEMBL
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Melting point
- 146 · 146-148 °C (lit.)
- Boiling point
- 459 · 459.0±45.0 °C(Predicted)
- Density
- 2.289 · 2.2890 (estimate)
- pka
- 7.5 · pKa 7.5(H2O,(extrap)) (Uncertain)
- form
- solid
- Merck
- 13 · 13,5077
- InChI
- 1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)
- InChIKey
- GOIQOQCNFWYSTQ-UHFFFAOYSA-N
- SMILES
- CCC(Cc1c(I)cc(I)c(O)c1I)C(O)=O
- FDA UNII
- 73 TJC7JGUY · 73TJC7JGUY
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- MW5280000
- Toxicity
- LD50 i.v. in mice: 374 mg/kg (Hoppe)
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Usesα-Ethyl-3-hydroxy-2,4,6-triiodohydrocinnamic acid (iophenoxic acid ) was used as marker in “bait acceptance” studies conducted on various animal species. It was used in the direct quantitation of iophenoxic acid in porcine serum samples by a liquid chromatographic-electrospray ionization mass spectrometric technique.
General Descriptionα-Ethyl-3-hydroxy-2,4,6-triiodohydrocinnamic acid (Iophenoxic acid ) is an organic, iodine-containing compound. Iophenoxic acid is an iodinated radiocontrast agent, its clinical use has been withdrawn due to its exceptionally long half-life in the body, since it has high-affinity binding to human serum albumin (HSA). Structural basis of its interaction with HSA has been evaluated.
Upstream & downstream products
Upstream raw materials
Suppliers17 total
Suzhou Victorypharm Co.,Ltd.+86-13916956214 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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