5-Fluorsalicylsaeure

5-Fluorosalicylic acid

HCID 67658

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Grundinformationen

CAS: 345-16-4
Standard-SMILES: O=C(O)c1cc(F)ccc1O
InChIKey: JWPRICQKUNODPZ-UHFFFAOYSA-N
Summenformel: C7H5FO3
Durchschnittliche Molmasse: 156,11 g/mol
Monoisotopische Masse: 156,02227224

Überblick

structure given in first source; product from action of alkaline phosphatase on 5-fluorosalicyl phosphate; forms highly fluorescent terbium ternary complex

Namen und Bezeichner

Bevorzugter Name: 5-Fluorosalicylic acid
IUPAC: 5-fluoro-2-hydroxybenzoic acid
Lokaler Name: 5-Fluorsalicylsaeure
Englischer Name: 5-Fluorosalicylic acid
Summenformel: C7H5FO3
Molmasse: 156.11

Namen und Synonyme

5-Fluorosalicylic acid345-16-42-Hydroxy-5-fluorobenzoic acidGDQ70COQ4KNSC-46619DTXSID00188054RefChem:1026665-FSADTXCID30110545206-455-35-Fluoro-2-hydroxybenzoic acidBenzoic acid, 5-fluoro-2-hydroxy-

Weitere Namen anzeigen

BUTTPARK 34\01-095-FluorosalicylicRARECHEM AL BE 08565-FluoroSallicylicAcid5-FluorosalicylicAcid>2-carboxy-4-fluorophenol5-fluoro-2-hydroxybenzoic5-Fluorosalicylicacid,98+%

MFCD000024565-fluoro-2-hydroxy-benzoic acidEINECS 206-455-3SCHEMBL130520CHEMBL229239BDBM50219484CK2251NSC 46619

Datenbank-Bezeichner

CAS: 345-16-4
PubChem CID: 67658
DTXSID: DTXSID00188054
ChEMBL: CHEMBL229239
UNII: GDQ70COQ4K
EC Number: 206-455-3
Nikkaji: J31K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Schmelzpunkt: 177 · 177-179 °C (lit.)
Siedepunkt: 307.4 · 307.4±27.0 °C(Predicted)
Dichte: 1.329 · 1.3290 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 2.68 · 2.68±0.10(Predicted)
Farbe: light brown
Wasserlöslichkeit: Slightly soluble in water.
BRN: 2209120 · 2209120
InChI: InChI=1S/C7H5FO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey: JWPRICQKUNODPZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=CC=C1O
CAS Datenbank: 345 · 345-16-4(CAS DataBase Reference)
NIST chemische Informationen: 5 · Benzoic acid, 5-fluoro-2-hydroxy-(345-16-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29182900
risk_code: 36/37/38-37/38-36
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung5-Fluorosalicylic acid (FSA) is prepared by reacting p-fluorophenol with carbon dioxide under heated and pressurised conditions in the presence of an alkaline catalyst. It is an excellent chelating agent which forms highly fluorescent ternary complexes with terbium ions (Tb³⁺), and is utilised in immunological assays. FSA also serves as a building block for active pharmaceutical ingredients (APIs), such as fluorinated deferoxamine used in the treatment of chronic iron overload.

Verwenden5-Fluorosalicylic acid was used as internal standard in the quantification of salicylic acid.