Grundinformationen
- Standard-SMILES
FC(F)(F)c1ccccc1CBr- InChIKey
TXVVVEUSVBLDED-UHFFFAOYSA-N- Summenformel
- C8H6BrF3
- Durchschnittliche Molmasse
- 239,03 g/mol
- Monoisotopische Masse
- 237,96049695
Namen und Bezeichner
- Bevorzugter Name
- 1-(Bromomethyl)-2-(trifluoromethyl)benzene
- IUPAC
- 1-(bromomethyl)-2-(trifluoromethyl)benzene
- Lokaler Name
- 1-(Brommethyl)-2-(trifluormethyl)benzol
- Englischer Name
- 2-(Trifluoromethyl)benzyl bromide
- Summenformel
- C8H6BrF3
- Molmasse
- 239.03
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
395-44-8- PubChem CID
- 123057
- DTXSID
DTXSID70192643- EC Number
- 206-901-7
- Nikkaji
- J213.634A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,4
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 144
Physikochemische Eigenschaften
- Schmelzpunkt
- 34 · 34-35 °C
- Siedepunkt
- 72 °C · 72 °C (7.5 mmHg)
- Dichte
- 1.571 g/mL · 1.571 g/mL at 25 °C(lit.)
- Brechungsindex
- 1.496 · 1.496-1.499
- Flammpunkt
- 83 °C · 83 °C
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Aggregatzustand
- powder to lump to clear liquid
- Farbe
- White or Colorless to Light yellow
- Wichte
- 1.571 · 1.571
- BRN
- 2256977 · 2256977
- InChI
- InChI=1S/C8H6BrF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
- InChIKey
- TXVVVEUSVBLDED-UHFFFAOYSA-N
- SMILES
- C1(CBr)=CC=CC=C1C(F)(F)F
- CAS Datenbank
- 395 · 395-44-8(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Trifluoromethylbenzyl bromide(395-44-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H314 (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 48 reports by companies from 5 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- 3
- ridadr
- 1760
- hs_code
- 29039990
- risk_code
- 34
- hazard_code
- C,Xi
- hazard_note
- Corrosive/Lachrymatory
- safety_code
- 45-36/37/39-25-26
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Skin Corr. 1B
Chemie und Industrie
Anwendungen
Verwenden2-(Trifluoromethyl)benzyl bromide may be used in chemical synthesis.
Darstellung
synthetischeA solution of 30 ml of phosphorus tribromide in 60 ml of absolute toluene was added dropwise at 20°-30° C. to a solution of 14 g of o-trifluoromethylbenzyl alcohol in 80 ml of absolute toluene. Subsequently, the reaction mixture was stirred at room temperature for 2 hours, the toluene was distilled under reduced pressure, the residue was dissolved in methylene chloride, treated with water and the mixture was adjusted to pH 8.0 with potassium hydrogen carbonate. The aqueous phase was extracted three times with CH2Cl2 and the organic phases were washed twice with water and once with saturated NaCl solution, dried over Na2 SO4 and evaporated under reduced pressure. 2-(Trifluoromethyl)benzyl bromide was obtained as the residue.
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