Grundinformationen
- Standard-SMILES
CCCCCCBr- InChIKey
MNDIARAMWBIKFW-UHFFFAOYSA-N- Summenformel
- C6H13Br
- Durchschnittliche Molmasse
- 165,07 g/mol
- Monoisotopische Masse
- 164,02006252
Überblick
1-Bromohexane is an organobromide compound. It is used to manufacture pharmaceuticals and organic chemicals. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L684)
Namen und Bezeichner
- Bevorzugter Name
- 1-Bromohexane
- IUPAC
- 1-bromohexane
- Lokaler Name
- 1-Bromhexan
- Englischer Name
- 1-Bromohexane
- Summenformel
- C6H13Br
- Molmasse
- 165.07
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
111-25-1- PubChem CID
- 8101
- DTXSID
DTXSID4021929- ChEMBL
CHEMBL3187491- UNII
- WVA0FAX7GA
- EC Number
- 203-850-2
- Nikkaji
- J1.986K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,8
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 27,4
Experimentelle und physikochemische Eigenschaften
Physical Description
Liquid
Colorless liquid with a pleasant odor; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 85 °C · −85 °C(lit.)
- Siedepunkt
- 154 · 154-158 °C(lit.)
- Dichte
- 1.176 g/mL · 1.176 g/mL at 25 °C(lit.)
- Dampfdichte
- 5.7 · 5.7 (vs air)
- Dampfdruck
- 10 mm · <10 mm Hg ( 20 °C)
- Brechungsindex
- 20 · n20/D 1.448(lit.)
- Flammpunkt
- 135 °F · 135 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 1 g/l · <1g/l
- Aggregatzustand
- Liquid
- Farbe
- Clear
- Wasserlöslichkeit
- Immiscible with water.
- Spezifische Wärmekapazität
- 1.24 J/ · Cp(liquid): 1.24 J/(g·K), at 25℃
- BRN
- 1731290 · 1731290
- Henry's Law Constant
- 3 · 3.0×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Dielectric constant
- 5.8 · 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 · 111-25-1(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · Hexane, 1-bromo-(111-25-1)
- EPA chemische Informationen
- 1 · Hexane, 1-bromo- (111-25-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (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.
Gefahrenhinweise
Regulatory Information
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/10829
1-Bromohexane: Does not have an individual approval but may be used under an appropriate group standard
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
120 [mg/m3]
1300 [mg/m3]
7600 [mg/m3]
Toxikologische Informationen
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.
Health Effects
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)
Toxicity Summary
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)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29033036
- RTECS-Nr.
- MO0925000
- risk_code
- 36/37/38-10
- Toxizität
- LD50 orally in Rabbit: > 2000 mg/kg
- hazard_code
- Xi
- safety_code
- 26-36-16
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites
Bromine is mainly absorbed via inhalation, but may also enter the body through dermal contact. Bromine salts can be ingested. Due to its reactivity, bromine quickly forms bromide and may be deposited in the tissues, displacing other halogens. (L626)
Verwendung und Herstellung
Anwendungen
Verwenden1-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.
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