1,1,3,3-Tetrabromoacetone

HCID 608441CAS 22612-89-1

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

1,1,3,3-Tetrabromoacetone22612-89-1DTXSID50345973RefChem:409617DTXCID70297046678-413-61,1,3,3-tetrabromopropan-2-oneMFCD00059470C3H2Br4O1,1,3,3-Tetrabromo-2-propanone2-Propanone, 1,1,3,3-tetrabromo-1,1,3,3-Tetrabromopropanone
Weitere Namen anzeigen
Tetrabromoacetone1,1,3,3-TETRABROMOACETONE 95+%alpha,alpha,alpha',alpha'-Tetrabromoacetone
SAMNBOHOBWEEEU-UHFFFAOYSA-1,1,3,3-Tetrabromo-2-propanone; 1,1,3,3-Tetrabromoacetone; 1,1,3,3-Tetrabromopropanone; a,a,a',a'-Tetrabromoacetone2-Propanone,1,1,3,3-tetrabromo-1133-TetrabromoacetoneSCHEMBL626354GEO-02713AKOS015902378CS-11017

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

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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code
2914.79.4000
risk_code
36/37/38
safety_code
26-36/37/39

Chemie und Industrie

Anwendungen · 2 Einträge

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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