ChemicalBook--->CAS DataBase List--->22612-89-1

22612-89-1

22612-89-1 Structure

22612-89-1 Structure
IdentificationBack Directory
[Name]

1,1,3,3-TETRABROMOACETONE
[CAS]

22612-89-1
[Synonyms]

Tetrabromoacetone
1,1,3,3-TETRABROMOACETONE
1,1,3,3-Tetrabromopropanone
1,1,3,3-TETRABROMO-2-PROPANONE
1,1,3,3-TETRABROMOACETONE 95+%
1,1,3,3-tetrabroMopropan-2-one
alpha,alpha,alpha',alpha'-Tetrabromoacetone
[Molecular Formula]

C3H2Br4O
[MDL Number]

MFCD00059470
[MOL File]

22612-89-1.mol
[Molecular Weight]

373.66
Chemical PropertiesBack Directory
[Melting point ]

36°C
[Boiling point ]

129-130 °C(Press: 7 Torr)
[density ]

2.904±0.06 g/cm3(Predicted)
[storage temp. ]

Refrigerator
[solubility ]

Chloroform, Dichloromethane, Ethyl Acetate, Methanol
[form ]

Solid
[color ]

White Low Melting
[Stability:]

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
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302+H312+H332-H315-H319
[Precautionary statements ]

P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
[Risk Statements ]

36/37/38
[Safety Statements ]

26-36/37/39
[HS Code ]

2914.79.4000
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Bromine-->Acetone-->Hydrogen bromide
[Preparation Products]

8-oxa-bicyclo[3.2.1]oct-6-en-3-one
Hazard InformationBack Directory
[Description]

1,1,3,3-Tetrabromoacetone is a good source of the 1,3-dibromooxyallyl cation, a synthetic equivalent of the oxyallyl cation; especially useful for [4 + 3] cycloadditions.
[Uses]

1,1,3,3-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.
[storage]

powerful lachrymator; use in a fume hood. If contact with the skin occurs the affected area should be thoroughly washed with soap followed by a solution of sodium bicarbonate.
Spectrum DetailBack Directory
[Spectrum Detail]

1,1,3,3-TETRABROMOACETONE(22612-89-1)MS
1,1,3,3-TETRABROMOACETONE(22612-89-1)1HNMR
1,1,3,3-TETRABROMOACETONE(22612-89-1)13CNMR
1,1,3,3-TETRABROMOACETONE(22612-89-1)IR1
1,1,3,3-TETRABROMOACETONE(22612-89-1)IR2
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