HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-brom-p-toluidin
NOLA-001 · NSC 139873 · 3-bromo-p-toluidin · 3-BROMO-P-TOLUIDINE · 3-Bromo-1,4-toluidine · p-Toluidine, 3-bromo- · 3-BROMO-PARA-TOLUIDINE · 4-AMINO-2-BROMOTOLUENE
Identifikatoren & physikalische Daten
| CAS No. | 7745-91-7 |
|---|---|
| Summenformel | C7H8BrN |
| Durchschnittliche Molmasse | 186,05 g/mol |
| Monoisotopische Masse | 184,98401 g/mol |
| SMILES | Cc1ccc(N)cc1Br |
| InChIKey | GRXMMIBZRMKADT-UHFFFAOYSA-N |
| PubChem CID | 82187 |
| EC No. | 231-807-8 |
| DTXSID | DTXSID00228161 |
| Lokaler Name | 3-brom-p-toluidin |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 94 |
| Schmelzpunkt | 27-30 °C (lit.) |
| Siedepunkt | 254-257 °C (lit.) |
| Dichte | 1.4700 (rough estimate) |
| Brechungsindex | 1.611-1.613 |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO, MethanolInsoluble in water. |
| Aggregatzustand | Liquid After Melting |
| pKa (Säurekonstante) | 3.96±0.10(Predicted) |
| Farbe | Clear yellow to red-brown |
| BRN | 1562057 |
| InChI | 1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3 |
| InChIKey | GRXMMIBZRMKADT-UHFFFAOYSA-N |
| SMILES | Cc1ccc(N)cc1Br |
| CAS Datenbank | 7745-91-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenamine, 3-bromo-4-methyl-(7745-91-7) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29214300 |
| RTECS-Nr. | XU4375000 |
| R-Sätze (R) | 25-36/37/38 |
| Gefahrensymbole | T |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 26-45-37/39-28A |
| Gefahrenklasse | 6.1Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
3-Bromo-4-methylaniline is used in the synthesis of 1,7-dihalo Trgers base isomers. It is suitable for use to investigate the reactions of distonic 4-(N,N,N-trimethylammonium)-2-methylphenyl and 5-(N,N,N-trimethylammonium)-2-methylphenyl radical cations with O2 by ion-trap mass spectrometry.