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4-Brombuttersure
4-BROMOBUTANOIC ACID · JACS-2623-87-2 · 4-bromo-butanoicaci · RARECHEM AL BO 0176 · 5-Bromobutyric Acid · 4-BROMOBUTYRIC ACID · Carboxypropyl bromide · 4-Bromo butyroic acid
Identifikatoren & physikalische Daten
| CAS No. | 2623-87-2 |
|---|---|
| Summenformel | C4H7BrO2 |
| Durchschnittliche Molmasse | 167 g/mol |
| Monoisotopische Masse | 165,96294156 g/mol |
| SMILES | O=C(O)CCCBr |
| InChIKey | GRHQDJDRGZFIPO-UHFFFAOYSA-N |
| PubChem CID | 75809 |
| ChEMBL | CHEMBL1229543 |
| EC No. | 220-083-9 |
| DTXSID | DTXSID8052699 |
| Lokaler Name | 4-Brombuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 62,7 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Schmelzpunkt | 30-31 °C (lit.) |
| Siedepunkt | 128-131 °C/11 mmHg (lit.) |
| Dichte | 1.4397 (rough estimate) |
| Brechungsindex | 1.4730 (estimate) |
| Flammpunkt | 115 °C |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), DMSO, Methanol (Slightly), Water (Slightly)Soluble in water and dilute alkali. |
| pKa (Säurekonstante) | 4.51±0.10(Predicted) |
| Aggregatzustand | Low Melting Crystals |
| Farbe | Light brown |
| BRN | 1743056 |
| InChI | 1S/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7) |
| InChIKey | GRHQDJDRGZFIPO-UHFFFAOYSA-N |
| SMILES | BrCCCC(O)=O |
| CAS Datenbank | 2623-87-2(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Bromobutyric acid(2623-87-2) |
| EPA chemische Informationen | 4-Bromobutyric acid (2623-87-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 4-bromo- |
| Hazard Classes and Categories | Skin Corr. 1C (100%) |
| F | 13 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 3 |
| Zollcode | 29159080 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| hazard_note | Corrosive/Light Sensitive |
| Sicherheitshinweise (S) | 26-36/37/39-45-28A |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
4-Bromobutyric acid is used as a bifunctional cross-linker and as a pharmaceutical intermediate. It is also used to synthesize 4-Bromobutyryl chloride.