2-Bromo-4-nitrophenol

HCID 22109CAS 5847-59-6

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(O)c(Br)c1
InChIKey: DCIPFSYBGTWYCR-UHFFFAOYSA-N
Summenformel: C6H4BrNO3
Durchschnittliche Molmasse: 218 g/mol
Monoisotopische Masse: 216,93746

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-4-nitrophenol
IUPAC: 2-bromo-4-nitrophenol
Englischer Name: 2-Bromo-4-nitrophenol
Summenformel: C6H4BrNO3
Molmasse: 218

Namen und Synonyme

2-BROMO-4-NITROPHENOL5847-59-6Phenol, 2-bromo-4-nitro-NSC-212120WTK249GKL9DTXSID10207164RefChem:1062463DTXCID10129655611-662-0MFCD06656567NSC 2121203-bromo-4-hydroxynitrobenzene

Weitere Namen anzeigen

2-Bromo-4-nitrophenoPhenol,2-broMo-4-nitro-2-Bromo-4-nitrophenol >3-Bromo-4-hydroxynitrobenzene2-Bromo-4-nitrophenol >=98.0%

4-HYDROXY-3-BROMONITROBENZENENSC2121202-brom-4-nitro-phenolPhenol, 2-bromo-4-nitro- (8CI)(9CI)SCHEMBL144190SCHEMBL4902091DCIPFSYBGTWYCR-UHFFFAOYSA-NCK1185

Datenbank-Bezeichner

CAS: 5847-59-6
PubChem CID: 22109
DTXSID: DTXSID10207164
UNII: WTK249GKL9
EC Number: 611-662-0
Nikkaji: J441.023H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 66,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 111 · 111-115 °C
Siedepunkt: 298.1 · 298.1±25.0 °C(Predicted)
Dichte: 1.8994 · 1.8994 (rough estimate)
Brechungsindex: 1.62 · 1.6200 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 5.36 · 5.36±0.22(Predicted)
Farbe: White to Yellow
Wasserlöslichkeit: 22 g/L · 22g/L(100 ºC)
BRN: 2441518 · 2441518
InChI: 1S/C6H4BrNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
InChIKey: DCIPFSYBGTWYCR-UHFFFAOYSA-N
SMILES: Oc1ccc(cc1Br)[N+]([O-])=O
CAS Datenbank: 5847 · 5847-59-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H400 (95.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 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.