methyl 6-bromo-1H-indazole-4-carboxylate

HCID 24728062

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 885518-49-0
Standard-SMILES: COC(=O)c1cc(Br)cc2[nH]ncc12
InChIKey: FEPRHRPOKPTRQZ-UHFFFAOYSA-N
Summenformel: C9H7BrN2O2
Durchschnittliche Molmasse: 255,07 g/mol
Monoisotopische Masse: 253,96908956

Namen und Bezeichner

Bevorzugter Name: methyl 6-bromo-1H-indazole-4-carboxylate
IUPAC: methyl 6-bromo-1H-indazole-4-carboxylate
Englischer Name: 6-BROMO-4-INDAZOLECARBOXYLIC ACID METHYL ESTER
Summenformel: C9H7BrN2O2
Molmasse: 255.07

Namen und Synonyme

Methyl 6-bromo-1H-indazole-4-carboxylate885518-49-0DTXSID30646137RefChem:356263DTXCID10596888806-845-96-Bromo-4-indazolecarboxylic acid methyl esterMFCD077813196-bromo-1H-indazole-4-carboxylic acid methyl esterMethyl 6-bromo-(1H)-indazole-4-carboxylateSCHEMBL459193CS-B0755

Weitere Namen anzeigen

Methyl 6-bromo-(1H)-indaz...6-BroMo-1H-indazol-4-carboxylic acid Methyl ester1H-Indazole-4-carboxylic acid, 6-broMo-, Methyl ester1H-Indazole-4-carboxylic acid, 6-bromo-, methyl ester (9CI, ACI)

AKOS015898491PB25004Methyl6-bromo-1H-indazole-4-carboxylateSY015981EN300-255591Z1269147968BCP21743AM20041315

Datenbank-Bezeichner

CAS: 885518-49-0
PubChem CID: 24728062
DTXSID: DTXSID30646137
EC Number: 806-845-9

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: 14
Formalladung: 0
Komplexität: 237

Physikochemische Eigenschaften

Siedepunkt: 395.9 · 395.9±22.0 °C(Predicted)
Dichte: 1.709 · 1.709±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 11.21 · 11.21±0.40(Predicted)
InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)6-2-5(10)3-8-7(6)4-11-12-8/h2-4H,1H3,(H,11,12)
InChIKey: FEPRHRPOKPTRQZ-UHFFFAOYSA-N
SMILES: N1C2=C(C(C(OC)=O)=CC(Br)=C2)C=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

hs_code: 2933998090
risk_code: 22
hazard_code: Xn

Chemie und Industrie

Anwendungen

VerwendenMethyl 6-bromo-4-indazolecarboxylate is mainly used as an organic synthesis intermediate and is widely used in drug development and chemical research.