Ioxynic acid

HCID 12065CAS 618-76-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cc(I)c(O)c(I)c1
InChIKey: XREKTVACBXQCSB-UHFFFAOYSA-N
Molecular formula: C7H4I2O3
Average molar mass: 389.91 g/mol
Monoisotopic mass: 389.82498999

Names & identifiers

Preferred name: Ioxynic acid
IUPAC: 4-hydroxy-3,5-diiodobenzoic acid
English name: 3,5-Diiodo-4-hydroxybenzoic acid
Molecular formula: C7H4I2O3
Molecular weight: 389.91

Names & synonyms

4-Hydroxy-3,5-diiodobenzoic acid618-76-83,5-Diiodo-4-hydroxybenzoic acidIoxynic acidIoxynil acidBenzoic acid, 4-hydroxy-3,5-diiodo-M and B 10903NSC 1497EINECS 210-562-08C0QV5JK0DBRN 2212145AI3-14923

Show more names

DIHBmandb10903ioxynilacidRARECHEM AL BO 0345LABOTEST-BB LT000803973,5-Diiodo-4-hydroxybenzoic4-hydroxy-3,5-diiodo-benzoicaci3,5-diiodo-4-hydroxy-benzoicaci

BENZOIC ACID, 3,5-DIIODO-4-HYDROXY-NSC-1497DTXSID1060685MB-10903M&B-10903RefChem:791208DTXCID5043136210-562-0

Database identifiers

CAS: 618-76-8
PubChem CID: 12065
DTXSID: DTXSID1060685
ChEMBL: CHEMBL83650
UNII: 8C0QV5JK0D
EC Number: 210-562-0
Nikkaji: J87.192C

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 173

Experimental & physicochemical properties

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP3.7

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 275 °C · 275°C (dec.)
Boiling point: 346.4 · 346.4±42.0 °C(Predicted)
Density: 2.4343 · 2.4343 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Dichloromethane, Ethyl Acetate
pka: 3.87 · 3.87±0.10(Predicted)
form: Solid
color: Off-White
Sensitive: Light Sensitive
BRN: 2212145 · 2212145
InChI: InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
InChIKey: XREKTVACBXQCSB-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(I)=C(O)C(I)=C1
CAS DataBase Reference: 618 · 618-76-8(CAS DataBase Reference)
FDA UNII: 8 C0QV5JK0D · 8C0QV5JK0D
EPA Substance Registry System: 4 · Benzoic acid, 4-hydroxy-3,5-diiodo- (618-76-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 303 · H303-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RTECS: 8597500 · DG8597500
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.