5-Fluor-1H-indol-2-carbonsure

5-Fluoroindole-2-carboxylic acid

HCID 1820CAS 399-76-8

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Grundinformationen

Standard-SMILES: O=C(O)c1cc2cc(F)ccc2[nH]1
InChIKey: WTXBRZCVLDTWLP-UHFFFAOYSA-N
Summenformel: C9H6FNO2
Durchschnittliche Molmasse: 179,15 g/mol
Monoisotopische Masse: 179,03825665

Überblick

5-fluoro-1H-indole-2-carboxylic acid is an indolyl carboxylic acid.

Namen und Bezeichner

Bevorzugter Name: 5-Fluoroindole-2-carboxylic acid
IUPAC: 5-fluoro-1H-indole-2-carboxylic acid
Lokaler Name: 5-Fluor-1H-indol-2-carbonsure
Englischer Name: 5-Fluoroindole-2-carboxylic acid
Summenformel: C9H6FNO2
Molmasse: 179.15

Namen und Synonyme

5-Fluoroindole-2-carboxylic acid399-76-85-Fluoro-1H-indole-2-carboxylic acidLFV2Z936CQDTXSID10192945RefChem:102652DTXCID50115436206-919-52-Carboxy-5-fluoroindoleMFCD00005612Spectrum_0014951H-Indole-2-carboxylic acid, 5-fluoro-

Weitere Namen anzeigen

5-F-ICAAKOS JY2082860TIMTEC-BB SBB0100582-Carboxy-5-fluoro-1H-indole5-Fluor-1H-indol-2-carbonsure5-Fluoro-2-indolecarboxylic acid5-Fluoro-indol-2-carboxylic acid

Lopac-265128CHEMBL23507SPBio_001397MLS0000800895-Fluoroindole-2-carboxylicacidCHEBI:1112765-fluoro-2-indole carboxylic acidHMS2233A14

Datenbank-Bezeichner

CAS: 399-76-8
PubChem CID: 1820
DTXSID: DTXSID10192945
ChEMBL: CHEMBL23507
ChEBI: CHEBI:111276
UNII: LFV2Z936CQ
EC Number: 206-919-5
Nikkaji: J149.573I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 53,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 222

Experimentelle und physikochemische Eigenschaften

Collision Cross Section145.3 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 259 °C · 259 °C (dec.)(lit.)
Siedepunkt: 422.2 · 422.2±25.0 °C(Predicted)
Dichte: 1.3231 · 1.3231 (estimate)
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: Crystalline Powder
pka: 4.27 · 4.27±0.30(Predicted)
Farbe: Yellow-brown
Wasserlöslichkeit: Insoluble
BRN: 153217 · 153217
InChI: InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKey: WTXBRZCVLDTWLP-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(F)C=C2)C=C1C(O)=O
CAS Datenbank: 399 · 399-76-8(CAS DataBase Reference)

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 46 reports by companies from 6 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: 29339900
risk_code: 36/37/38-15-10
hazard_code: Xi,F
safety_code: 26-37/39-43-36-7/8
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5-Fluoroindole-2-carboxylic acid,is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff.