5-Fluoro-2-methylindole

HCID 2778715CAS 399-72-4

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Grundinformationen

Standard-SMILES: Cc1cc2cc(F)ccc2[nH]1
InChIKey: JJIUISYYTFDATN-UHFFFAOYSA-N
Summenformel: C9H8FN
Durchschnittliche Molmasse: 149,16 g/mol
Monoisotopische Masse: 149,06407748

Namen und Bezeichner

Bevorzugter Name: 5-Fluoro-2-methylindole
IUPAC: 5-fluoro-2-methyl-1H-indole
Englischer Name: 5-Fluoro-2-methylindole
Summenformel: C9H8FN
Molmasse: 149.16

Namen und Synonyme

5-Fluoro-2-methylindole399-72-45-fluoro-2-methyl-1H-indoleDTXSID30381091RefChem:535841DTXCID00332116609-764-51H-INDOLE, 5-FLUORO-2-METHYL-MFCD020936492-methyl-5-fluoroindole5-fluoro-2-methyl indole5-fluoro-2-methyl-indole

Weitere Namen anzeigen

5-Fluoro-2-methyl-1H-indole 97%

SCHEMBL12433KUC106615NKSC-09-215DSY020204A6672AM20050248FT-0602023SCHEMBL2073264

Datenbank-Bezeichner

CAS: 399-72-4
PubChem CID: 2778715
DTXSID: DTXSID30381091
EC Number: 609-764-5
Nikkaji: J3.660.199J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 15,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 148

Physikochemische Eigenschaften

Schmelzpunkt: 98 · 98-101 °C (lit.)
Siedepunkt: 112 · 112-120C
Dichte: 1.219 · 1.219±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: Solid
pka: 16.73 · 16.73±0.30(Predicted)
Farbe: Light yellow to Brown
InChI: InChI=1S/C9H8FN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3
InChIKey: JJIUISYYTFDATN-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(F)C=C2)C=C1C
CAS Datenbank: 399 · 399-72-4(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 47 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 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38-25
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 26-36-45-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung5-Fluoro-2-methylindole is a chemical intermediate that can be used in the synthesis of other compounds. It is a versatile building block with many applications, such as being a useful intermediate for the synthesis of heterocyclic compounds. This compound reacts with aniline to form 2,6-diaminopyridine, which has been shown to have anti-inflammatory properties.

Verwenden5-fluoro-2-methylindole was prepared via the Fischer indole synthesis and served as a key indole starting material for constructing a series of aminoalkylindole (AAI) derivatives[3].