Indazol

1H-Indazole

HCID 9221CAS 271-44-3

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Grundinformationen

Standard-SMILES: c1ccc2[nH]ncc2c1
InChIKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N
Summenformel: C7H6N2
Durchschnittliche Molmasse: 118,14 g/mol
Monoisotopische Masse: 118,05309819

Überblick

1H-indazole is an indazole. It is a tautomer of a 2H-indazole.

Namen und Bezeichner

Bevorzugter Name: 1H-Indazole
IUPAC: 1H-indazole
Lokaler Name: Indazol
Englischer Name: Indazole
Summenformel: C7H6N2
Molmasse: 118.14

Namen und Synonyme

1H-IndazoleINDAZOLE271-44-3Isoindazole2-Azaindole1H-Benzopyrazole1,2-DiazaindeneBenzopyrazole1,2-Diazaindene (VAN)EINECS 205-978-4NSC 263367C4VQE5C03

Weitere Namen anzeigen

IndazolIndazole(6CI)1h-indazolIndazole>Indazole,99%

CHEBI:36669NSC-263361H-INDAZOLE [MI]DTXSID40753741HBenzopyrazole2Azaindole1,2DiazaindeneRefChem:438532

Datenbank-Bezeichner

CAS: 271-44-3
PubChem CID: 9221
DTXSID: DTXSID4075374
ChEMBL: CHEMBL86795
ChEBI: CHEBI:36669
UNII: 7C4VQE5C03
EC Number: 205-978-4
Nikkaji: J53.721G、J707.642H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 103

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Nitrogen Rings

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Vapor Pressure0.00148 [mmHg]

Physical DescriptionSolid; [Merck Index] White crystalline powder; [Alfa Aesar MSDS]

Ionization Efficiency · 6 Einträge

Positive

3.04

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physikochemische Eigenschaften

Schmelzpunkt: 145 · 145-148 °C (lit.)
Siedepunkt: 270 °C/743 · 270 °C/743 mmHg (lit.)
Dichte: 1.422 · 1.4220 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
Flammpunkt: 270 °C · 270°C
storage temp.: Inert atmosphere,Room Temperature
pka: 14 · 14.00±0.10(Predicted)
Aggregatzustand: Needle-Like Crystalline Powder
Farbe: White to beige
Wasserlöslichkeit: SOLUBLE IN HOT WATER
Merck: 14 · 14,4936
BRN: 109676 · 109676
InChI: 1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
InChIKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N
SMILES: c1ccc2[nH]ncc2c1
CAS Datenbank: 271 · 271-44-3(CAS DataBase Reference)
NIST chemische Informationen: 1 H-Indazole · 1H-Indazole(271-44-3)
EPA chemische Informationen: Indazole (271-44-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (75%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Benzydamine hydrochloride.

Hazard Classes and CategoriesSkin Irrit. 2 (75%)

Sicherheitsdaten

wgk: 3
hs_code: 29339990
RTECS-Nr.: NK7745000
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden1H-Indazole is used in organic synthesis, it can react with butyryl chloride and 1-butyryl-1H-indazole. It is also used in synthesis of several small molecule inhibitors as potential cancer therapeutics.