Grundinformationen
- Standard-SMILES
O=C(C(Br)Br)C(Br)Br- InChIKey
SAMNBOHOBWEEEU-UHFFFAOYSA-N- Summenformel
- C3H2Br4O
- Durchschnittliche Molmasse
- 373,66 g/mol
- Monoisotopische Masse
- 369,68391308
Überblick
1,1,3,3-Tetrabromoacetone has been reported in Asparagopsis armata with data available.
Namen und Bezeichner
- Bevorzugter Name
- 1,1,3,3-Tetrabromoacetone
- IUPAC
- 1,1,3,3-tetrabromopropan-2-one
- Englischer Name
- 1,1,3,3-Tetrabromoacetone
- Summenformel
- C3H2Br4O
- Molmasse
- 373.66
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
22612-89-1- PubChem CID
- 608441
- DTXSID
DTXSID50345973- EC Number
- 678-413-6
- Nikkaji
- J209.008B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 79,3
Physikochemische Eigenschaften
- Schmelzpunkt
- 36 °C · 36°C
- Siedepunkt
- 129 · 129-130 °C(Press: 7 Torr)
- Dichte
- 2.904 · 2.904±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- Löslichkeit
- Chloroform, Dichloromethane, Ethyl Acetate, Methanol
- Aggregatzustand
- Solid
- Farbe
- White Low Melting
- Stabilität
- Temperature Sensitive
- InChI
- InChI=1S/C3H2Br4O/c4-2(5)1(8)3(6)7/h2-3H
- InChIKey
- SAMNBOHOBWEEEU-UHFFFAOYSA-N
- SMILES
- C(Br)(Br)C(=O)C(Br)Br
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Sicherheitsdaten
- hs_code
- 2914.79.4000
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
Chemie und Industrie
Anwendungen
Beschreibung1,1,3,3-Tetrabromoacetone is a good source of the 1,3-dibromooxyallyl cation, a synthetic equivalent of the oxyallyl cation; especially useful for [4 + 3] cycloadditions.
Verwenden1,1,3,3-Tetrabromoacetone is an intermediate in the synthesis of 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone-13C5, which is an isotope labelled Mutagen X (MX) is a chlorinated furanone that accounts for more of the mutagenic activity of drinking water than any other disinfection byproduct. DNA damages provoked by the six mutagens (furylframide, MX, 4-nitroquinoline N-oxide, sodium azide, 1-nitropyrene, and captan) used in the present study have been known to subject to the nucleotide excision repair system.
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