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1,1,3-Tribromoacetone

CAT: 0013-GTR19239312-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239312-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
1,1,3-Tribromoacetone is a brominated organic compound identified as a process-related impurity in the synthesis of the pharmaceutical methotrexate. It serves as a reference standard in analytical research for quality control and impurity profiling in both in vitro and in vivo studies.
CAS Number
3475-39-6
Field of Research
Metabolism Research
Purity
98.00% (May vary between batches)
Smiles
O=C (CBr) C (Br) Br
Molecular Formula
C3H3Br3O
Molecular Weight
294.77
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1,1,3-Tribromo-2-propanone
CAS Number3475-39-6
PubChem CID314666
IUPAC Name1,1,3-tribromopropan-2-one
Molecular FormulaC3H3Br3O
Molecular Weight294.77
XLogP2.4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity70
SMILES
C(C(=O)C(Br)Br)Br
InChI
InChI=1S/C3H3Br3O/c4-1-2(7)3(5)6/h3H,1H2
InChIKey
FNYCCOFOQIUTIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,1,3-Tribromo-2-propanone
CAS: 3475-39-6
CID: 314666
Formula: C3H3Br3O
MW: 294.77
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight294.77
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass293.77135
Monoisotopic Mass291.77340
Topological Polar Surface Area17.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity70.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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