| CAS Number | 817-71-0 |
| Catalog Number | AG0050R9(AGN-PC-0CCAZS) |
| Chemical Name | 1-Bromo-2-pentanone |
| IUPAC Name | 1-bromopentan-2-one |
| InChI | InChI=1S/C5H9BrO/c1-2-3-5(7)4-6/h2-4H2,1H3 |
| InChI Key | XNHTZBFSFZSWOO-UHFFFAOYSA-N |
| MDL Number | MFCD18815510 |
| Molecular Formula | C5H9BrO |
| Molecular Weight | 165.0284 |
| SMILES | CCCC(=O)CBr |
| Synonyms | 1-bromopentan-2-one,
817-71-0,
2-Pentanone, 1-bromo-,
bromomethyl-propylketone,
1-bromo-2-pentanone,
1-bromo-pentan-2-one,
SCHEMBL1512183,
CTK3E6335,
DTXSID00434826,
XNHTZBFSFZSWOO-UHFFFAOYSA-N,
ZINC39127833,
AKOS017413686,
2-Pentanone,1-bromo-,
CID10057869,
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| Complexity | 61.1 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 163.984g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 165.03g/mol |
| Monoisotopic Mass | 163.984g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 17.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
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