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3-Brombenzaldehyd
META BROMO BENZALDEHYDE · M-BROMOBENZALDEHYDE · m-bromo-benzaldehyd · nsc66828 · AKOS B004042 · 3-BromobenzaL · AKOS BBS-00003144 · 3-romobenzaldehyde
Identifikatoren & physikalische Daten
| CAS No. | 3132-99-8 |
|---|---|
| Summenformel | C7H5BrO |
| Durchschnittliche Molmasse | 185,02 g/mol |
| Monoisotopische Masse | 183,95237688 g/mol |
| SMILES | O=Cc1cccc(Br)c1 |
| InChIKey | SUISZCALMBHJQX-UHFFFAOYSA-N |
| PubChem CID | 76583 |
| ChEMBL | CHEMBL1568619 |
| EC No. | 221-526-9 |
| DTXSID | DTXSID4027521 |
| Lokaler Name | 3-Brombenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 103 |
| Stoffklassen | Other Classes -> Benzaldehydes |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Physical Description | Clear dark brown liquid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 18-21 °C(lit.) |
| Siedepunkt | 233-236 °C(lit.) |
| Dichte | 1.587 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.593(lit.) |
| Flammpunkt | 96 °C |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, MethanolDECOMPOSES |
| Aggregatzustand | Liquid After Melting |
| Wichte | 1.587 |
| Farbe | very faintly to deep brownish-yellow |
| BRN | 1634534 |
| InChI | 1S/C7H5BrO/c8-7-3-1-2-6(4-7)5-9/h1-5H |
| InChIKey | SUISZCALMBHJQX-UHFFFAOYSA-N |
| SMILES | Brc1cccc(C=O)c1 |
| CAS Datenbank | 3132-99-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzaldehyde, 3-bromo-(3132-99-8) |
| EPA chemische Informationen | Benzaldehyde, 3-bromo- (3132-99-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 54 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzaldehyde, 3-bromo-Status: Active Update: 11-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/330843-Bromobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2810 |
| Zollcode | 29130000 |
| RTECS-Nr. | CU4820000 |
| R-Sätze (R) | 22-36/37/38 |
| Toxizität | rabbit,LD50,skin,> 5gm/kg (5000mg/kg),SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE",National Technical Information Service. Vol. OTS0534390, |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 6.1(b)Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
A substituted benzaldehyde used in the synthesis of more complex pharmaceutical compounds. It is also employed as an active pharmaceutical ingredient.