5-Iodsalicylsure

5-Iodosalicylic acid

HCID 8388CAS 119-30-2

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Grundinformationen

Standard-SMILES: O=C(O)c1cc(I)ccc1O
InChIKey: SWDNKOFGNPGRPI-UHFFFAOYSA-N
Summenformel: C7H5IO3
Durchschnittliche Molmasse: 264,02 g/mol
Monoisotopische Masse: 263,92834202

Überblick

RN given refers to parent cpd

Namen und Bezeichner

Bevorzugter Name: 5-Iodosalicylic acid
IUPAC: 2-hydroxy-5-iodobenzoic acid
Lokaler Name: 5-Iodsalicylsure
Englischer Name: 5-Iodosalicylic acid
Summenformel: C7H5IO3
Molmasse: 264.02

Namen und Synonyme

5-Iodosalicylic acid2-Hydroxy-5-iodobenzoic acid119-30-2Benzoic acid, 2-hydroxy-5-iodo-DTXSID10152281NSC-27893A6XQF5B67RefChem:102972DTXCID4074772204-313-5MFCD000024585-IODO-2-HYDROXYBENZOIC ACID

Weitere Namen anzeigen

5-Iodosalicylic5-iodo-salicylicaciRARECHEM AL BE 08245-lodosalicylic acid5-iodinsalicylic acidLABOTEST-BB LT004547185-IodosalicylicAcid>2-hydroxy-5-iodobenzoate

SALICYLIC ACID, 5-IODO-EINECS 204-313-55-Iodosalycilic acid, Tech.BRN 20904432-hydroxy-5-iodo-benzoic acid5-iodosalicyclic acidSCHEMBL129664BS-14523

Datenbank-Bezeichner

CAS: 119-30-2
PubChem CID: 8388
DTXSID: DTXSID10152281
ChEMBL: CHEMBL3278559
UNII: 3A6XQF5B67
EC Number: 204-313-5
Nikkaji: J49.714B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 160

Experimentelle und physikochemische Eigenschaften

LogP2.63

Physikochemische Eigenschaften

Schmelzpunkt: 189 · 189-191 °C (lit.)
Siedepunkt: 371.4 · 371.4±37.0 °C(Predicted)
Dichte: 1.9394 · 1.9394 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Solubility in methanol is almost transparent.
pka: 2.67 · 2.67±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White to slightly beige
BRN: 2090443 · 2090443
Stabilität: Stable under recommended storage conditions., Stable Under Recommended Storage C
InChI: InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey: SWDNKOFGNPGRPI-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(I)=CC=C1O
CAS Datenbank: 119 · 119-30-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (98.3%): 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 59 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (98.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29182990
RTECS-Nr.: VO4200000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-hydroxy-5-iodobenzoic acid is a reagent in various organic chemical reactions leading to pharmaceutical compounds. It is involved in the synthesis of labeled benzamide analogs for tumor imaging as well as the synthesis of the dye, Congo Red, for biological analyses.