HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl 3-bromo-5-nitrobenzoate
DK89898D · Methyl 3-bromo-5-nitrobenzoate · 3-Bromo-5-nitro-benzoic acid met · Methyl3-bromo-5-nitrobenzoate98% · Methyl 3-bromo-5-nitrobenzoate 98% · 3-Bromo-5-nitro-benzoic acid methyl ester · Benzoic acid, 3-bromo-5-nitro-, methyl ester
Identifikatoren & physikalische Daten
| CAS No. | 6307-87-5 |
|---|---|
| Summenformel | C8H6BrNO4 |
| Durchschnittliche Molmasse | 260,04 g/mol |
| Monoisotopische Masse | 258,94801977 g/mol |
| SMILES | COC(=O)c1cc(Br)cc([N+](=O)[O-])c1 |
| InChIKey | DDJCZBFPZLYREP-UHFFFAOYSA-N |
| PubChem CID | 239341 |
| EC No. | 692-875-6 |
| DTXSID | DTXSID80286229 |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 240 |
| Schmelzpunkt | 70 °C(Solv: ethanol (64-17-5)) |
| Siedepunkt | 326.0±22.0 °C(Predicted) |
| Dichte | 1.673±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | solid |
| Farbe | Off-white to light brown |
| InChI | InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3 |
| InChIKey | DDJCZBFPZLYREP-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC([N+]([O-])=O)=CC(Br)=C1 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 2916399090 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
Anwendungen & Verwendung
Verwenden
Methyl 3-bromo-5-nitrobenzoate is a pharmaceutical intermediate. Methyl 3-bromo-5-nitrobenzoate can be used to prepare 3-amidobenzoic acid derivatives such as 3-(4-trifluoromethylbenzoyl)amino-5-(2',6'-(2H)piperidinylphenyl)benzoic acid, which have P2Y receptor antagonist effects.