1-Bromoctan
OCTYL BROMIDE · N-OCTYL BROMIDE · BROMOOCTANE · 1-bromoctane · 1-Bromoctan · 8-Bromooctane · 1-BROMOOCTANE · Caprylbromide
Identifikatoren & physikalische Daten
| CAS No. | 111-83-1 |
|---|---|
| Summenformel | C8H17Br |
| Durchschnittliche Molmasse | 193,12 g/mol |
| Monoisotopische Masse | 192,05136 g/mol |
| SMILES | CCCCCCCCBr |
| InChIKey | VMKOFRJSULQZRM-UHFFFAOYSA-N |
| PubChem CID | 8140 |
| ChEMBL | CHEMBL156047 |
| EC No. | 203-912-9 |
| DTXSID | DTXSID3021938 |
| Lokaler Name | 1-Bromoctan |
Chemische & physikalische Eigenschaften
| XLogP | 4,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 43 |
| Dichte | 1.11 @25 °C1.118 g/mL at 25 °C (lit.) |
| Siedepunkt | 201.5 °C @760 [mm Hg]201 °C (lit.) |
| Schmelzpunkt | -55 °C |
| Dampfdruck | 0.34 [mmHg]0.34 mm Hg ( 25 °C) |
| Physical Description | Colorless liquid[Merck Index] |
| Kovats Retention Index | 113811181119112111221124112611291130113211331132.51136.21142136813731351136413651385 |
| Dampfdichte | 6.7 (vs air) |
| Brechungsindex | n20/D 1.452(lit.) |
| Flammpunkt | 173 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | insoluble |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow-brown |
| Merck | 14,6764 |
| BRN | 1733136 |
| Henry-Konstante | 1.7×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Dielektrizitätskonstante | 5.0(Ambient) |
| InChI | 1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3 |
| InChIKey | VMKOFRJSULQZRM-UHFFFAOYSA-N |
| SMILES | CCCCCCCCBr |
| CAS Datenbank | 111-83-1(CAS DataBase Reference) |
| NIST chemische Informationen | Octane, 1-bromo-(111-83-1) |
| EPA chemische Informationen | Octane, 1-bromo- (111-83-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH400 (98.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (95.7%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 163 reports by companies from 12 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: Octane, 1-bromo-Status: Active Update: 15-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/17679Octane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Oral LD50 (rat) = 4,490 uL/kg[RTECS] May cause irritation[Sigma-Aldrich MSDS] See 1-Bromohexane. |
| Hazard Classes and Categories | Aquatic Acute 1 (98.8%)Aquatic Chronic 1 (95.7%) |
| Protective Action Criteria (PAC) | 15 [mg/m3]170 [mg/m3]990 [mg/m3] |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN3082 - class 9 - PG 3 - DOT NA1993 - Environmentally hazardous substances, liquid, n.o.s. HI: all (not BR) |
| Zollcode | 29033036 |
| RTECS-Nr. | RG8575000 |
| R-Sätze (R) | 36/37/38-50/53 |
| Toxizität | LD50 orally in rats: 4.49 ml/kg (Smyth) |
| Gefahrensymbole | N |
| Sicherheitshinweise (S) | 23-24/25-61-60 |
| Gefahrenklasse | 9Aquatic Acute 1Aquatic Chronic 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
Das 1-Bromoctan bildet eine farblose, wasserunlösliche Flüssigkeit. Die Verbindung besitzt nur wissenschaftliches Interesse.
Verwenden
1-Bromooctane is used in organic synthesis. It is also used as an extraction solvent in the determination of volatile organic compounds present in water samples. Further, it is used in the preparation of quaternary ammonium chloride-modified poly(propylenimine) dendrimers.
Herstellung & Synthese
synthetische
1-Bromooctane is prepared by reacting octanol with hydrobromic acid. After the sodium bromide was completely dissolved with sulfuric acid, n-octanol was added, heated to reflux for 7-8 hours, cooled and diluted with water, the organic phase was separated, washed with water, concentrated sulfuric acid, water, and 10% sodium carbonate solution in turn, and washed with anhydrous sulfuric acid. Sodium dry. Distillation of 196-200°C, or 91-93°C (2.93kPa) fraction, is the finished product of 1-bromooctane. The yield is over 90%.