5-Iodosalicylaldehyde

HCID 252612CAS 1761-62-2

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Basic information

Standard SMILES: O=Cc1cc(I)ccc1O
InChIKey: PDFVIWFKGYODKD-UHFFFAOYSA-N
Molecular formula: C7H5IO2
Average molar mass: 248.02 g/mol
Monoisotopic mass: 247.93343

Names & identifiers

Preferred name: 5-Iodosalicylaldehyde
IUPAC: 2-hydroxy-5-iodobenzaldehyde
English name: 2-HYDROXY-5-IODO-BENZALDEHYDE
Molecular formula: C7H5IO2
Molecular weight: 248.02

Names & synonyms

2-hydroxy-5-iodobenzaldehyde1761-62-25-IodosalicylaldehydeDTXSID40291293RefChem:1073025DTXCID90242437625-766-92-HYDROXY-5-IODO-BENZALDEHYDEBenzaldehyde, 2-hydroxy-5-iodo-MFCD007235015-iodo-2-hydroxybenzaldehydeNSC74697

Show more names

AKOS B028970SALOR-INT L497630-1EA5-iodosalicyclaldehydeIodosalicylaldehyde,5-LABOTEST-BB LT001377825-Iodosalicylaldehyde 97%

5-Iodo-salicylaldehyde2-Hydroxy5-iodobenzaldehyde5-Iodosalicylaldehyde, 97%SCHEMBL2753235-iodo-2-hydroxy-benzaldehydeCHEMBL3660350SCHEMBL29837475BDBM111015

Database identifiers

CAS: 1761-62-2
PubChem CID: 252612
DTXSID: DTXSID40291293
ChEMBL: CHEMBL3660350
EC Number: 625-766-9
Nikkaji: J1.098.437H

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 98 · 98-100 °C (lit.)
Boiling point: 282 · 282.0±30.0 °C(Predicted)
Density: 30 g/mL · 30 g/mL at 25 °C(lit.)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 7.56 · 7.56±0.18(Predicted)
Appearance: Light brown to yellow Solid
Sensitive: Light Sensitive
InChI: InChI=1S/C7H5IO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
InChIKey: PDFVIWFKGYODKD-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(I)=CC=C1O
CAS DataBase Reference: 1761 · 1761-62-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2913000090 · 2913000090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2913000090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses5-Iodosalicylaldehyde may be used to synthesize:5-formylsalicylaldehyde5-ortho-carboranylsalicylaldehydenew salen (N,N′-Bis(salicylidene)ethylenediamine) ligands that are tethered to a p-acylthio(phenylacetylene)n linker

General Description5-Iodosalicylaldehyde is a salicylaldehyde derivative.