HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6-Bromhexansaeure
Hexanoic acid, 6-bromo- · 6-bromohexanoate · ethylenedioxythiophene · 6-BROMOCAPROIC ACID · ISBO-007 · AKOS BB/0098 · 6-BroMhexine acid · 6-bromo-hexanoicaci
Identifikatoren & physikalische Daten
| CAS No. | 4224-70-8 |
|---|---|
| Summenformel | C6H11BrO2 |
| Durchschnittliche Molmasse | 195,05 g/mol |
| Monoisotopische Masse | 193,99424169 g/mol |
| SMILES | O=C(O)CCCCCBr |
| InChIKey | NVRVNSHHLPQGCU-UHFFFAOYSA-N |
| PubChem CID | 20210 |
| ChEBI | CHEBI:60700 |
| EC No. | 224-176-5 |
| DTXSID | DTXSID5063366 |
| Lokaler Name | 6-Bromhexansaeure |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 83,1 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Schmelzpunkt | 32-34 °C (lit.) |
| Siedepunkt | 165-170 °C/20 mmHg (lit.) |
| Dichte | 1.3996 (rough estimate) |
| Brechungsindex | 1.4790 (estimate) |
| Flammpunkt | 154 °F |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | methanol: 0.1 g/mL, clear, colorless |
| pKa (Säurekonstante) | 4.72±0.10(Predicted) |
| Aggregatzustand | Low Melting Crystals |
| Farbe | White to light orange |
| BRN | 1749740 |
| InChI | 1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9) |
| InChIKey | NVRVNSHHLPQGCU-UHFFFAOYSA-N |
| SMILES | OC(=O)CCCCCBr |
| LogP (Verteilungskoeffizient) | 1.700 (est) |
| CAS Datenbank | 4224-70-8(CAS DataBase Reference) |
| NIST chemische Informationen | Hexanoic acid, 6-bromo-(4224-70-8) |
| EPA chemische Informationen | Hexanoic acid, 6-bromo- (4224-70-8) |
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 53 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 25-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/330876-Bromohexanoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Corr. 1C (100%) |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29159080 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| hazard_note | Corrosive/Harmful |
| Sicherheitshinweise (S) | 26-36/37/39-45-28A |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
6-Bromohexanoic acid is used in the preparation of N-acylsulfonamides, diarylthioethers and 2-lithio-1,3-dithian. It is widely used as an intermediate in organic synthesis.