HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Brombuttersure
2-Bromobutanoic acid · Procaterol 16 · AKOS BBS-00004219 · α-Bromobutyricacid · 2-BROMOBUTYRIC ACID · 2-bromo-butanoicaci · a-Bromobutyric Acid · α-bromo-butanoic acid
Identifikatoren & physikalische Daten
| CAS No. | 80-58-0 |
|---|---|
| Summenformel | C4H7BrO2 |
| Durchschnittliche Molmasse | 167 g/mol |
| Monoisotopische Masse | 165,96294156 g/mol |
| SMILES | CCC(Br)C(=O)O |
| InChIKey | YAQLSKVCTLCIIE-UHFFFAOYSA-N |
| PubChem CID | 6655 |
| EC No. | 201-294-5 |
| DTXSID | DTXSID90861642 |
| Lokaler Name | 2-Brombuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 72,1 |
| Stoffklassen | Other Classes -> Organic Acids |
| LogP (Verteilungskoeffizient) | 1.42 |
| Dampfdruck | 0.1 [mmHg] |
| Physical Description | Oily liquid[Merck Index] |
| Schmelzpunkt | -4 °C (lit.) |
| Siedepunkt | 99-103 °C/10 mmHg (lit.) |
| Dichte | 1.567 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.474(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | room temp |
| Löslichkeit | water: soluble15 part66 g/L (20 ºC) |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | pK1: 2.939 (35°C) |
| Farbe | Clear yellow |
| Merck | 14,1413 |
| BRN | 1720950 |
| Dielektrizitätskonstante | 7.2(20℃) |
| Hauptanwendungen | environmental |
| InChI | 1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7) |
| InChIKey | YAQLSKVCTLCIIE-UHFFFAOYSA-N |
| CAS Datenbank | 80-58-0(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Bromobutyric acid(80-58-0) |
| EPA chemische Informationen | 2-Bromobutyric acid (80-58-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (94.4%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 54 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 12-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/204312-Bromobutyric acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Corrosive[Merck Index] Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungsToxic by ingestion[Alfa Aesar MSDS] See 3-Bromopropionic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (94.4%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3265 |
| Zollcode | 29349990 |
| R-Sätze (R) | 22-36/37/38-34-38-11 |
| Toxizität | LD50 orally in mice: 310 mg/kg (Morrison) |
| Gefahrensymbole | Xn,C,F |
| Sicherheitshinweise (S) | 26-28A-24-16-9-2-45-36/37/39 |
| Gefahrenklasse | 8Skin Irrit. 2 |
| Verpackungsgruppe | II |
| Lagerklasse |
Anwendungen & Verwendung
Verwenden
2-Bromobutyric acid was used in the synthesis of S-(1-carboxypropyl)-L-cysteine.