2-Bromo-1H-imidazole

HCID 2773261CAS 16681-56-4

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Grundinformationen

Standard-SMILES: Brc1ncc[nH]1
InChIKey: AXHRGVJWDJDYPO-UHFFFAOYSA-N
Summenformel: C3H3BrN2
Durchschnittliche Molmasse: 146,97 g/mol
Monoisotopische Masse: 145,94796

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-1H-imidazole
IUPAC: 2-bromo-1H-imidazole
Englischer Name: 2-Bromo-1H-imidazole
Summenformel: C3H3BrN2
Molmasse: 146.97

Namen und Synonyme

2-Bromo-1H-imidazole16681-56-4DTXSID40378316RefChem:256932DTXCID40329343626-352-02-BromoimidazoleMFCD02179526bromoimidazoleCHEMBL2920422-bromoimidazol2-bromo imidazole

Weitere Namen anzeigen

mo-1H-imidazolebroMo-1H-iMidazole1H-Imidazole, 2-bromo-Etomidate Impurity 1112-Bromo-1H-imidazole 98%1H-Imidazole,2-bromo-(9CI)2-Bromo-1H-Imidazole(WX637273)

ZCIimidazole, 2-bromo-SCHEMBL68370SCHEMBL2041196SCHEMBL2043331SCHEMBL20439202-Bromo-1H-imidazole, 97%BDBM50622813

Datenbank-Bezeichner

CAS: 16681-56-4
PubChem CID: 2773261
DTXSID: DTXSID40378316
ChEMBL: CHEMBL292042
EC Number: 626-352-0
Nikkaji: J420.209K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 48

Physikochemische Eigenschaften

Schmelzpunkt: 197 · 197-202 °C
Siedepunkt: 273.1 · 273.1±23.0 °C(Predicted)
Dichte: 1.904 · 1.904±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 11.23 · 11.23±0.10(Predicted)
Aggregatzustand: solid
Farbe: White to off-white
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)
InChIKey: AXHRGVJWDJDYPO-UHFFFAOYSA-N
SMILES: C1(Br)NC=CN=1
CAS Datenbank: 16681 · 16681-56-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (95.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (97.6%): 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 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.