HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Bromo-2-methylbenzoic acid
5-Bromo-o-toluic acid · 2-METHYL-5-BROMOBENZOIC ACID · 5-Bromo-o-toluicacid(COOH=1) · 5-BROMO-2-METHYLBENZOIC ACID · Benzoic acid, 5-bromo-2-methyl- · 5-Bromo-2-methylbenzoic acid 97% · 5-BROMO-2-METHYLBENZOIC ACID,98% · 5-Bromo-2-methylbenzoic Acid >5-Bromo-2-methylbenzoic acid ,97%
Identifikatoren & physikalische Daten
| CAS No. | 79669-49-1 |
|---|---|
| Summenformel | C8H7BrO2 |
| Durchschnittliche Molmasse | 215,04 g/mol |
| Monoisotopische Masse | 213,96294156 g/mol |
| SMILES | Cc1ccc(Br)cc1C(=O)O |
| InChIKey | SEENCYZQHCUTSB-UHFFFAOYSA-N |
| PubChem CID | 346004 |
| EC No. | 628-605-0 |
| DTXSID | DTXSID50323433 |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 158 |
| Schmelzpunkt | 167-171°C |
| Siedepunkt | 319.4±30.0 °C(Predicted) |
| Dichte | 1.599±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.48±0.25(Predicted) |
| Farbe | White to Almost white |
| InChI | InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | SEENCYZQHCUTSB-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(Br)=CC=C1C |
| CAS Datenbank | 79669-49-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (93%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (93%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 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
2-Methyl-5-bromobenzoic acid is used in organic synthesis and pharmaceutical intermediates. It is used in the synthesis of 5-bromo-2-methyl-N-(quinolin-8-yl)benzamide, (5-Bromo-2-methylphenyl)(thiophen-2-yl)-methanone and 2-(5-bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene.