HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Brom-3-methylbuttersure
2-BROMOISOVALERIC ACID · 2-BROMO-3-METHYLBUTANOIC ACID · 2-broMo acid · 2-BromoisovaL · UNII:M69LGV465C · 2-Bromo-iso-acid · -Bromo-iso-valericacid · A-BROMOISOVALERIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 565-74-2 |
|---|---|
| Summenformel | C5H9BrO2 |
| Durchschnittliche Molmasse | 181,03 g/mol |
| Monoisotopische Masse | 179,97859 g/mol |
| SMILES | CC(C)C(Br)C(=O)O |
| InChIKey | UEBARDWJXBGYEJ-UHFFFAOYSA-N |
| PubChem CID | 11268 |
| EC No. | 209-291-0 |
| DTXSID | DTXSID30870617 |
| Lokaler Name | 2-Brom-3-methylbuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 90 |
| Schmelzpunkt | 39-42 °C(lit.) |
| Siedepunkt | 124-126 °C20 mm Hg(lit.) |
| Dichte | 1.4210 (rough estimate) |
| Brechungsindex | 1.4790 (estimate) |
| Flammpunkt | 107°C |
| Lagerbedingungen | Storage temp. 2-8°C |
| Löslichkeit | alcohol: soluble(lit.) |
| Aggregatzustand | Crystalline Powder or Chunks |
| pKa (Säurekonstante) | 3.00±0.10(Predicted) |
| Farbe | White to beige |
| Merck | 14,1422 |
| BRN | 1721146 |
| Dielektrizitätskonstante | 6.5(20.0℃) |
| InChI | 1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8) |
| InChIKey | UEBARDWJXBGYEJ-UHFFFAOYSA-N |
| SMILES | CC(C)C(Br)C(O)=O |
| CAS Datenbank | 565-74-2(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 2-bromo-3-methyl-(565-74-2) |
| EPA chemische Informationen | Butanoic acid, 2-bromo-3-methyl- (565-74-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (93.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 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: Butanoic acid, 2-bromo-3-methyl-Status: Active Update: 01-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30273 |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute Tox. 4 (93.8%)Skin Corr. 1B (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29159080 |
| RTECS-Nr. | ES8055000 |
| R-Sätze (R) | 21/22-34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Acute Tox. 4 OralSkin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
2-Bromo-3-methylbutyric acid was used to study the conjugation of glutathione (GSH) with (R)-and (S)-α-bromoisovaleric acid (BI) in the rat 1 .