CAS 64297-64-9 2-Iodoxybenzoic acid (HCID 108794)

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Basic information

CAS: 64297-64-9
Standard SMILES: O=C(O)c1ccccc1I(=O)=O
InChIKey: FIYYMXYOBLWYQO-UHFFFAOYSA-N
Molecular formula: C7H5IO4
Average molar mass: 280.02 g/mol
Monoisotopic mass: 279.92325664

Overview

Ortho-iodylbenzoic acid is a benzoic acid compound having an iodyl substituent at the ortho-position. It is a member of benzoic acids and an organoiodine compound. It is a tautomer of a 1-hydroxy-1,3-dioxobenziodoxole.

Names & identifiers

Preferred name: 2-Iodoxybenzoic acid
IUPAC: 2-iodylbenzoic acid
English name: 2-Iodylbenzoic acid
Molecular formula: C7H5IO4
Molecular weight: 280.02

Names & synonyms

2-Iodoxybenzoic acid64297-64-9DTXSID20214521RefChem:1063530DTXCID501370122-Iodylbenzoic acidBenzoic acid, 2-iodyl-ortho-iodylbenzoic acid2-iodoxy benzoic acido-iodylbenzoic acidiodoxybenzoic acid2-Iodoxybenzoicacid

Show more names

SIBXDESS MARTIN ANALOGUESTABILIZED IBX2-(iodooxy)benzoic acid2-Iodylbenzoic Acid,>95%O-IODOXYBENZOIC ACID, 97%Benzoicacid, o-iodoxy- (6CI)

EINECS 264-773-8o-iodoxy benzoic acido-iodoxy-benzoic acidorthoiodoxybenzoic acidUNII-3K0C43POH0SCHEMBL23476SCHEMBL29517020CHEBI:52700

Database identifiers

CAS: 64297-64-9
PubChem CID: 108794
DTXSID: DTXSID20214521
ChEBI: CHEBI:52700
EC Number: 264-773-8
Nikkaji: J310.092H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 71.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 232

Physicochemical properties

Melting point: 280 °C · 280 °C
Boiling point: 153 °C · 153 °C
storage temp.: 2 · 2-8°C, protect from light, stored under nitrogen
pka: 2 · 2+-.0.36(Predicted)
form: Powder, Prills or Agglomerates
color: White to off-white
InChI: InChI=1S/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
InChIKey: FIYYMXYOBLWYQO-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC=C1I(=O)=O
FDA UNII: 3 K0C43POH0 · 3K0C43POH0
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 44 · 44-36/37/38-20/21/22

Safety & regulation

Safety data

risk_code: 44-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36/37/39-26-15
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-Iodylbenzoic Acid is used in the oxidation of primary and secondary alcohols to aldehydes and ketones and for the oxidation of 1,2-diols to alpha-ketols and alpha-diketones. A useful reagent for the oxidation of N-protected β-amino alcohols.