| CAS Number | 76596-53-7 |
| Catalog Number | AG005JAV(AGN-PC-00NGDO) |
| Chemical Name | Ethanone, 1-(3-bromo-5-isoxazolyl)- |
| IUPAC Name | 1-(3-bromo-1,2-oxazol-5-yl)ethanone |
| InChI | InChI=1S/C5H4BrNO2/c1-3(8)4-2-5(6)7-9-4/h2H,1H3 |
| InChI Key | NMCSUHDGEHKCQH-UHFFFAOYSA-N |
| MDL Number | MFCD18801045 |
| Molecular Formula | C5H4BrNO2 |
| Molecular Weight | 189.9948 |
| SMILES | CC(C1=CC(Br)=NO1)=O |
| Synonyms | 1-(3-bromoisoxazol-5-yl)ethanone,
76596-53-7,
3-Bromo-5-acetylisoxazole,
Ethanone, 1-(3-bromo-5-isoxazolyl)-,
1-(3-Bromo-1,2-oxazol-5-yl)ethan-1-one,
SCHEMBL1641444,
CTK2G7539,
DTXSID00545340,
NMCSUHDGEHKCQH-UHFFFAOYSA-N,
ZINC34109506,
|
| Complexity | 128 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 188.943g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 189.996g/mol |
| Monoisotopic Mass | 188.943g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 43.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P280-P301+P312-P302+P352-P305+P351+P338
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UN Code
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\N
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Certificate of Analysis
Lot Number