methyl 1H-indazole-6-carboxylate

HCID 286535CAS 170487-40-8

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc2cn[nH]c2c1
InChIKey: TUSICEWIXLMXEY-UHFFFAOYSA-N
Summenformel: C9H8N2O2
Durchschnittliche Molmasse: 176,17 g/mol
Monoisotopische Masse: 176,0585775

Namen und Bezeichner

Bevorzugter Name: methyl 1H-indazole-6-carboxylate
IUPAC: methyl 1H-indazole-6-carboxylate
Englischer Name: Methyl 1H-indazole-6-carboxylate
Summenformel: C9H8N2O2
Molmasse: 176.17

Namen und Synonyme

methyl 1h-indazole-6-carboxylate170487-40-8DTXSID20301622RefChem:812814DTXCID70252756681-410-21H-Indazole-6-carboxylic acid methyl esterMethyl indazole-6-carboxylateMFCD073716126-(1H)Indazole carboxylic acid methyl esterIndazole-6-carboxylic acid methyl esterMLS002920644

Weitere Namen anzeigen

1H-indazole-6-carboxylateMethyl indazole-6-carboxy...Methyl 1H-indazol-6-carboxylate1H-Indazole-6-carboxylic acid methyl131H-Indazole-6-carboxylic acid methyl ester

1H-Indazole-6-carboxylic acid, methyl esterNSC1449922H-Indazole-6-carboxylic acid methyl estermethyl indazole-6carboxylateSCHEMBL347171methyl1h-indazole-6-carboxylateSCHEMBL21730148SCHEMBL29643878

Datenbank-Bezeichner

CAS: 170487-40-8
PubChem CID: 286535
DTXSID: DTXSID20301622
EC Number: 681-410-2

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

Schmelzpunkt: 142 · 142-144℃
Siedepunkt: 345.2 · 345.2±15.0 °C(Predicted)
Dichte: 1.324 · 1.324±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 12.43 · 12.43±0.40(Predicted)
Farbe: White to Light yellow to Light orange
Wasserlöslichkeit: Soluble in water.
InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-5-10-11-8(7)4-6/h2-5H,1H3,(H,10,11)
InChIKey: TUSICEWIXLMXEY-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(C(OC)=O)=C2)C=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；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, 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 6 reports by companies from 3 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.