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1-Bromhexan
N-HEXYL BROMIDE · Bromohexane · N-BROMOHEXANE · HEXYL BROMIDE · Hexylbromid · 1-Bromohexane 98% For Synthesis · 1-Bromhexan · 1-bromo-hexan
Identifikatoren & physikalische Daten
| CAS No. | 111-25-1 |
|---|---|
| Summenformel | C6H13Br |
| Durchschnittliche Molmasse | 165,07 g/mol |
| Monoisotopische Masse | 164,02006252 g/mol |
| SMILES | CCCCCCBr |
| InChIKey | MNDIARAMWBIKFW-UHFFFAOYSA-N |
| PubChem CID | 8101 |
| ChEMBL | CHEMBL3187491 |
| EC No. | 203-850-2 |
| DTXSID | DTXSID4021929 |
| Lokaler Name | 1-Bromhexan |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 27,4 |
| Stoffklassen | Other Classes -> Halogenated Aliphatics, Saturated |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 3.8 |
| Dichte | 1.1744 @ 20°C1.176 g/mL at 25 °C(lit.) |
| Siedepunkt | 155.3 °C @760 [mm Hg]154-158 °C(lit.) |
| Schmelzpunkt | -84.7 °C−85 °C(lit.) |
| Dampfdruck | 3.9 [mmHg]<10 mm Hg ( 20 °C) |
| Physical Description | LiquidColorless liquid with a pleasant odor[Alfa Aesar MSDS] |
| Dampfdichte | 5.7 (vs air) |
| Brechungsindex | n20/D 1.448(lit.) |
| Flammpunkt | 135 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | <1g/lImmiscible with water. |
| Aggregatzustand | Liquid |
| Farbe | Clear |
| Spezifische Wärmekapazität | Cp(liquid): 1.24 J/(g·K), at 25℃ |
| BRN | 1731290 |
| Henry-Konstante | 3.0×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Dielektrizitätskonstante | 5.8(24℃) |
| Stabilität | Stable. Incompatible with strong oxidizing agents, strong bases. Combustible. |
| InChI | 1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3 |
| InChIKey | MNDIARAMWBIKFW-UHFFFAOYSA-N |
| SMILES | CCCCCCBr |
| CAS Datenbank | 111-25-1(CAS DataBase Reference) |
| NIST chemische Informationen | Hexane, 1-bromo-(111-25-1) |
| EPA chemische Informationen | Hexane, 1-bromo- (111-25-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (99.5%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 202 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Hexane, 1-bromo-Hexane, 1-bromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexane, 1-bromo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 09-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/108291-Bromohexane: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and mucous membrane irritant[Alfa Aesar MSDS] See 1-Bromopropane and 2-Bromopentane. |
| Hazard Classes and Categories | Flam. Liq. 3 (99.5%) |
| Protective Action Criteria (PAC) | 120 [mg/m3]1300 [mg/m3]7600 [mg/m3] |
| Treatment | EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration. |
| Gesundheitliche Auswirkungen | Bromine vapour causes irritation and direct damage to the mucous membranes. Elemental bromine also burns the skin. The bromide ion is a central nervous system depressant and chronic exposure produces neuronal effects. This is called bromism and can result in central reactions reaching from somnolence to coma, cachexia, exicosis, loss of reflexes or pathologic reflexes, clonic seizures, tremor, ataxia, loss of neural sensitivity, paresis, papillar edema of the eyes, abnormal speech, cerebral edema, delirium, aggressiveness, and psychoses. (L625, L626, L627) |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Expositionspfade | Oral (L626)inhalation (L626)dermal (L626) |
| Toxizitätsübersicht | Bromine is a powerful oxidizing agent and is able to release oxygen free radicals from the water in mucous membranes. These free radicals are also potent oxidizers and produce tissue damage. In additon, the formation of hydrobromic and bromic acids will result in secondary irritation. The bromide ion is also known to affect the central nervous system, causing bromism. This is believed to be a result of bromide ions substituting for chloride ions in the in actions of neurotransmitters and transport systems, thus affecting numerous synaptic processes. (L626, L627, A543) |
| Signs and Symptoms | Bromine vapour causes irritation and direct damage to the mucous membranes. Symptoms include lacrimation, rhinorrhoea, eye irritation with mucous secretions from the oropharyngeal and upper airways, coughing, dyspnoea, choking, wheezing, epistaxis, and headache. The bromide ion is a central nervous system depressant producing ataxia, slurred speech, tremor, nausea, vomiting, lethargy, dizziness, visual disturbances, unsteadiness, headaches, impaired memory and concentration, disorientation and hallucinations. This is called bromism. (L626, L627) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Toxicity Data | LC50 (rat) = 550,000 mg/m3/30min |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 3 |
| Zollcode | 29033036 |
| RTECS-Nr. | MO0925000 |
| R-Sätze (R) | 36/37/38-10 |
| Toxizität | LD50 orally in Rabbit: > 2000 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-16 |
| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
1-Bromohexane is utilized in the preparation of pharmaceuticals and organic chemicals. It is involved in Grignard reactions as an alkylating agent and in the synthesis of bromo-cyclic compounds.