5-bromo-1H-indazole

HCID 761929CAS 53857-57-1

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Grundinformationen

Standard-SMILES: Brc1ccc2[nH]ncc2c1
InChIKey: STVHMYNPQCLUNJ-UHFFFAOYSA-N
Summenformel: C7H5BrN2
Durchschnittliche Molmasse: 197,03 g/mol
Monoisotopische Masse: 195,96361026

Namen und Bezeichner

Bevorzugter Name: 5-bromo-1H-indazole
IUPAC: 5-bromo-1H-indazole
Englischer Name: 5-bromo-1H-indazole
Summenformel: C7H5BrN2
Molmasse: 197.03

Namen und Synonyme

5-bromo-1H-indazole53857-57-1DTXSID50354020RefChem:102081DTXCID60305083626-190-05-Bromoindazole5-Bromo-2H-indazole465529-55-91h-indazole, 5-bromo-MFCD008394935-bromoazaindole

Weitere Namen anzeigen

4-BROMOIMIDAZOLESW-4SWF-45-Bromoindazole-25-Bromoindazole >1H-Indazole, 5-bromo-5-Bromo-1H-indazole 97%5-Bromo-1H-indazole ,98%

5-bromo-azaindole5-bromo-1hindazoleSCHEMBL5562CHEMBL16425cid_761929HMS2497K17BDBM50099398AKOS000320310

Datenbank-Bezeichner

CAS: 53857-57-1
PubChem CID: 761929
DTXSID: DTXSID50354020
ChEMBL: CHEMBL16425
EC Number: 626-190-0
Nikkaji: J1.536.246D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 129

Physikochemische Eigenschaften

Schmelzpunkt: 131 · 131-135 °C(lit.)
Siedepunkt: 333.8 · 333.8±15.0 °C(Predicted)
Dichte: 1.77 · 1.770±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 12.74 · 12.74±0.40(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
InChIKey: STVHMYNPQCLUNJ-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(Br)C=C2)C=N1
CAS Datenbank: 53857 · 53857-57-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (93.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (93.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29339900
RTECS-Nr.: NI3517450
risk_code: 25-36/37/38-22-41
hazard_code: T,Xn
hazard_note: Harmful
safety_code: 26-36-36/37/39-22-39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-bromo-1H-indazole (5-BIA) is an indazole compound that can be used as a raw material in organic synthesis for the preparation of compounds such as 5-Iodo-1H-indazole and 3,5-Dibromo-1H-indazole. 5-BIA and its derivatives (7-BIA) can also be used as a highly effective corrosion inhibitor for copper and the protective ability of 5-BIA is more prominent than that of 7-BIA. 5-BIA and its derivatives (7-BIA) can also be used as highly efficient corrosion inhibitors for copper, and 5-BIA has a more prominent protective ability than 7-BIA. 1.5 mM 5-BIA and 1.5 mM 7-BIA have corrosion inhibition efficiencies (ηE) as high as 97.1 % and 94.0 %, respectively[1].