1,4-Dibromnaphthalin

1,4-Dibromonaphthalene

HCID 66521CAS 83-53-4

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Grundinformationen

Standard-SMILES: Brc1ccc(Br)c2ccccc12
InChIKey: IBGUDZMIAZLJNY-UHFFFAOYSA-N
Summenformel: C10H6Br2
Durchschnittliche Molmasse: 285,96 g/mol
Monoisotopische Masse: 283,88362439

Namen und Bezeichner

Bevorzugter Name: 1,4-Dibromonaphthalene
IUPAC: 1,4-dibromonaphthalene
Lokaler Name: 1,4-Dibromnaphthalin
Englischer Name: 1,4-dibromonaphthalene
Summenformel: C10H6Br2
Molmasse: 285.96

Namen und Synonyme

1,4-DibromonaphthaleneNaphthalene, 1,4-dibromo-EINECS 201-484-8DTXSID6058893RefChem:73214DTXCID1048332201-484-8IBGUDZMIAZLJNY-UHFFFAOYSA-NInChI=1/C10H6Br2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-683-53-4MFCD000418231,4-dibromonapthalene

Weitere Namen anzeigen

1,4-DBNSKL2521,4-DibromonaphthaL1,4-DIBROMONAPHTHALEGlycerol Impurity 58,4-dibromonaphthalene1,4-dibromonaphthylene

SCHEMBL198796CS-M3249CCG-40615SY001779SR-01000630744-11,4-dibromo-naphthalen1.4-dibromonaphthalene64FQP84RSZ

Datenbank-Bezeichner

CAS: 83-53-4
PubChem CID: 66521
DTXSID: DTXSID6058893
UNII: 64FQP84RSZ
EC Number: 201-484-8
Nikkaji: J32.572D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,8
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 140

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 80 · 80-82 °C
Siedepunkt: 288.1 °C · 288.1°C (rough estimate)
Dichte: 1.8199 · 1.8199 (estimate)
Dampfdruck: 0 · 0-93.326Pa at 25℃
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder or Crystals
Farbe: White to light beige
Wasserlöslichkeit: 347.9 ug/L · 347.9ug/L(25 ºC)
Henry's Law Constant: 5.8 · 5.8×10-2 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: InChI=1S/C10H6Br2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
InChIKey: IBGUDZMIAZLJNY-UHFFFAOYSA-N
SMILES: C1(Br)=C2C(C=CC=C2)=C(Br)C=C1
LogP: 4.95 · 4.95-5.02
CAS Datenbank: 83 · 83-53-4(CAS DataBase Reference)
EPA chemische Informationen: 1 · Naphthalene, 1,4-dibromo- (83-53-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (69.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 02-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27156

Hazard Classes and CategoriesSkin Irrit. 2 (69.2%)

Sicherheitsdaten

tsca: TSCA listed
hs_code: 29039990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-26
hazard_class: IRRITANT

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationNaphthalene, 1,4-dibromo-: ACTIVE

Anwendungen

Verwenden1,4-Dibromonaphthalene is used in the annelation of PAHs. Also used in the synthesis of novel, orally active dual NK1/NK2 antagonists.

Darstellung · 1 Eintrag

synthetischeAn environment-friendly method was developed to synthesize 1,4-dibromonaphthalene (1,4-DBN) using 1,3-dialkylimidazolium and pyridinium ionic liquids as catalysts, over which the yields of 1,4-DBN were obtained as high as 100%.An environment-friendly method for synthesis of 1,4-dibromo-naphthalene in aqueous solution of ionic liquids