5-Fluor-1H-indol-3-essigsure

5-Fluoroindole-3-acetic acid

HCID 96750

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Grundinformationen

CAS: 443-73-2
Standard-SMILES: O=C(O)Cc1c[nH]c2ccc(F)cc12
InChIKey: GWLLOJBOPVNWNF-UHFFFAOYSA-N
Summenformel: C10H8FNO2
Durchschnittliche Molmasse: 193,17 g/mol
Monoisotopische Masse: 193,05390666

Namen und Bezeichner

Bevorzugter Name: 5-Fluoroindole-3-acetic acid
IUPAC: 2-(5-fluoro-1H-indol-3-yl)acetic acid
Lokaler Name: 5-Fluor-1H-indol-3-essigsure
Englischer Name: 5-Fluoroindole-3-acetic acid
Summenformel: C10H8FNO2
Molmasse: 193.17

Namen und Synonyme

5-Fluoroindole-3-acetic acid443-73-25-Fluoro-1H-indole-3-acetic acid8H8LQD3LPYNSC-88616DTXSID90196108RefChem:5357095-FI-AADTXCID60118599207-138-22-(5-fluoro-1H-indol-3-yl)acetic acid(5-fluoro-1H-indol-3-yl)acetic acid

Weitere Namen anzeigen

5-F-IAA5-Fluorindol-3-acetic acid5-Fluoroindole-3-acetic acid,98%5-FLUOROINDOLE-3-ACETIC ACID (5FIAA)

1h-indole-3-acetic acid, 5-fluoro-MFCD00056921NSC88616NSC 88616NCGC00097033-01EINECS 207-138-2UNII-8H8LQD3LPYNCIStruc1_000046

Datenbank-Bezeichner

CAS: 443-73-2
PubChem CID: 96750
DTXSID: DTXSID90196108
ChEMBL: CHEMBL82870
ChEBI: CHEBI:194810
UNII: 8H8LQD3LPY
EC Number: 207-138-2
Nikkaji: J196.130F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 53,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 234

Physikochemische Eigenschaften

Schmelzpunkt: 139 · 139-143°C
Siedepunkt: 417.9 · 417.9±30.0 °C(Predicted)
Dichte: 1.446 · 1.446±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
pka: 4.41 · 4.41±0.30(Predicted)
Aggregatzustand: Powder
Farbe: Off-white to pink
InChI: 1S/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey: GWLLOJBOPVNWNF-UHFFFAOYSA-N
SMILES: OC(=O)Cc1c[nH]c2ccc(F)cc12
CAS Datenbank: 443 · 443-73-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339980
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5-Fluoroindole-3-acetic Acid can be used as reactant/reagent for design, synthesis, and biol. evaluation of novel tetrahydroprotoberberine derivatives as selective α1A-adrenoceptor antagonists.