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1,3-Dibrombenzol
M-DIBROMOBENZENE · 1.3-DibroMoben · m-dibromo-benzen · 1,3-dibromo-benzen · 1,3-DIBROMOBENZENE · META-DIBROMOBENZENE · Benzene, m-dibromo- · Benzene,1,3-dibromo-
Identifikatoren & physikalische Daten
| CAS No. | 108-36-1 |
|---|---|
| Summenformel | C6H4Br2 |
| Durchschnittliche Molmasse | 235,9 g/mol |
| Monoisotopische Masse | 233,86798 g/mol |
| SMILES | Brc1cccc(Br)c1 |
| InChIKey | JSRLURSZEMLAFO-UHFFFAOYSA-N |
| PubChem CID | 7927 |
| ChEBI | CHEBI:37151 |
| EC No. | 203-574-2 |
| DTXSID | DTXSID7051555 |
| Lokaler Name | 1,3-Dibrombenzol |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 64 |
| Dampfdruck | 0.26 [mmHg]5 mm Hg ( 66 °C) |
| Physical Description | Colorless liquid[MSDSonline] |
| Kovats Retention Index | 1162.2119011971176.51756 |
| Schmelzpunkt | -7 °C (lit.) |
| Siedepunkt | 218-219 °C (lit.) |
| Dichte | 1.952 g/mL at 25 °C (lit.) |
| Dampfdichte | 8.16 (vs air) |
| Brechungsindex | n20/D 1.608(lit.) |
| Flammpunkt | 201 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 0.068g/linsoluble |
| Aggregatzustand | Liquid |
| Wichte | 1.952 |
| Farbe | Clear colorless to light yellow |
| BRN | 1904538 |
| Henry-Konstante | 1.2×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Dielektrizitätskonstante | 5.0 |
| InChI | 1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H |
| InChIKey | JSRLURSZEMLAFO-UHFFFAOYSA-N |
| SMILES | Brc1cccc(Br)c1 |
| CAS Datenbank | 108-36-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 1,3-dibromo-(108-36-1) |
| EPA chemische Informationen | m-Dibromobenzene (108-36-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (87.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 49 reports by companies from 7 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. |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, 1,3-dibromo-1,3-Dibromobenzene: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and eye irritant[eChemPortal: ERMA] An irritant[MSDSonline] See Bromobenzene. See m-Dichlorobenzene. |
| DOT Hazard Classification | 1,3-DibromobenzeneMarine pollutant |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (87.8%) |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| RAIS Toxicity Values | 0.0004SCREEN Current0.004PPRTV Current |
| EPA Provisional Peer-Reviewed Toxicity Values | 1,3-DibromobenzenePDF DocumentInadequate information to assess carcinogenic potential2014 |
| Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 | 3.10e+014.70e+025.30e+006.0E+01(G)5.10e-034.00e-04 |
| Hazard Quotient Level 3 or Cancer Risk Level 1E-04 | 9.40e+011.40e+031.60e+016.0E+01 (G)4.00e-04Volatile |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2711 |
| Zollcode | 29036990 |
| RTECS-Nr. | CZ1790000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | mouse,LD50,intraperitoneal,900mg/kg (900mg/kg),Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979. |
| Gefahrensymbole | Xi,C |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Gefahrenklasse | 3.2Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
1,3-Dibromobenzene is used in Suzuki coupling reaction for the preparation of [n]metacyclophanes. It is used to prepare 5-(3-bromo-phenyl)-2,4-di-tert-butoxy-pyrimidine using Pd(0) (PPh3)4 as a reagent. Further, it undergoes solid-supported potassium fluoride-aluminum oxide palladium-catalyzed polyarylation reaction with phenyl boronic acid to get conjugated polyaryls.