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Basic information
- Standard SMILES
O=C(C(Br)Br)C(Br)Br- InChIKey
SAMNBOHOBWEEEU-UHFFFAOYSA-N- Molecular formula
- C3H2Br4O
- Average molar mass
- 373.664 g/mol
- Monoisotopic mass
- 369.68391308
Names & identifiers
- Preferred name
- 1,1,3,3-Tetrabromoacetone
- IUPAC
- 1,1,3,3-Tetrabromopropan-2-one
- English name
- 1,1,3,3-Tetrabromoacetone
- Molecular formula
- C3H2Br4O
- Molecular weight
- 373.66
Names & synonyms
Database identifiers
- CAS
22612-89-1- PubChem CID
- 608441
- DTXSID
DTXSID50345973- EC Number
- 678-413-6
- Nikkaji
- J209.008B
Properties
Physicochemical properties
- Melting point
- 36 °C · 36°C
- Boiling point
- 129 · 129-130 °C(Press: 7 Torr)
- Density
- 2.904 · 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
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319
- Precautionary statements
- 261 · 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 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- HS Code
- 2914.79 · 2914.79.4000
Safety & regulation
Safety data
- hs_code
- 2914.79.4000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- 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
Chemistry & industry
Applications
Description1,1,3,3-Tetrabromoacetone is a good source of the 1,3-dibromooxyallyl cation, a synthetic equivalent of the oxyallyl cation; especially useful for [4 + 3] cycloadditions.
Uses1,1,3,3-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.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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