Methyl 1H-indazole-5-carboxylate

HCID 22260640

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Grundinformationen

CAS: 473416-12-5
Standard-SMILES: COC(=O)c1ccc2[nH]ncc2c1
InChIKey: LPLOEZPPYOSNEW-UHFFFAOYSA-N
Summenformel: C9H8N2O2
Durchschnittliche Molmasse: 176,17 g/mol
Monoisotopische Masse: 176,0585775

Namen und Bezeichner

Bevorzugter Name: Methyl 1H-indazole-5-carboxylate
IUPAC: methyl 1H-indazole-5-carboxylate
Englischer Name: Methyl 1H-indazole-5-carboxylate
Summenformel: C9H8N2O2
Molmasse: 176.17

Namen und Synonyme

Methyl 1H-Indazole-5-carboxylate473416-12-5DTXSID50624018RefChem:353497DTXCID60574772690-805-9Methyl indazole-5-carboxylate1H-Indazole-5-carboxylic acid methyl ester5-(1H)Indazole carboxylic acid methyl esterMFCD073716095-(Methoxycarbonyl)-1H-indazoleSCHEMBL348190

Weitere Namen anzeigen

Methyl indazole-5-carboxy...5-Carboxyindazole Methyl este5-CARBOXYINDAZOLE METHYL ESTERMethyl 1H-indazol-5-carboxylate1-(1H-indazol-5-yl)propan-1-oneINDAZOLE-5-CARBOXYLIC ACID METHYL ESTER

SCHEMBL23081015SY0039011H-Indazole-5-carboxylicacid, methyl esterEN300-45128Z477281322Methyl 5-1H-indazolecarboxylate1H-Indazole-5-carboxylic acid, methyl ester2H-Indazole-5-carboxylic acid methyl ester

Datenbank-Bezeichner

CAS: 473416-12-5
PubChem CID: 22260640
DTXSID: DTXSID50624018
EC Number: 690-805-9
Nikkaji: J3.080.216K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 55 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 208

Physikochemische Eigenschaften

Siedepunkt: 345.2 · 345.2±15.0 °C(Predicted)
Dichte: 1.324 · 1.324±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 12.81 · 12.81±0.40(Predicted)
Aggregatzustand: solid
Farbe: Orange
InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-8-7(4-6)5-10-11-8/h2-5H,1H3,(H,10,11)
InChIKey: LPLOEZPPYOSNEW-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(C(OC)=O)C=C2)C=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2933998090
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden5-(1H)INDAZOLE CARBOXYLIC ACID METHYL ESTER is a versatile compound commonly utilized in chemical synthesis as a key building block for the creation of various organic molecules.