| CAS Number | 39086-05-0 |
| Catalog Number | AG0076J8(AGN-PC-00K2WB) |
| Chemical Name | Cyclohexanecarboxylic acid, 3-bromo-4-oxo-, ethyl ester |
| IUPAC Name | ethyl 3-bromo-4-oxocyclohexane-1-carboxylate |
| InChI | InChI=1S/C9H13BrO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h6-7H,2-5H2,1H3 |
| InChI Key | IGOWSOGBQMBHIY-UHFFFAOYSA-N |
| MDL Number | MFCD11975647 |
| Molecular Formula | C9H13BrO3 |
| Molecular Weight | 249.1017 |
| SMILES | CCOC(=O)C1CCC(=O)C(C1)Br |
| Synonyms | 39086-05-0,
ETHYL 3-BROMO-4-OXOCYCLOHEXANECARBOXYLATE,
Ethyl 3-bromo-4-oxocyclohexane-1-carboxylate,
Cyclohexanecarboxylic acid, 3-bromo-4-oxo-, ethyl ester,
SCHEMBL407916,
CTK1A8624,
DTXSID50512926,
IGOWSOGBQMBHIY-UHFFFAOYSA-N,
AKOS026730555,
ethyl 3-bromo-4-oxo-cyclohexanecarboxylate,
CS-0049491,
3-bromo-4-ketocyclohexanecarboxylic acid ethyl ester,
3-Bromo-4-oxo-cyclohexanecarboxylic acid ethyl ester,
Cyclohexanecarboxylicacid,3-bromo-4-oxo-,ethylester,
3-bromo-4-oxo-cyclohexane carboxylic acid ethyl ester,
F8881-7878,
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| Complexity | 215 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.104g/mol |
| Monoisotopic Mass | 248.005g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
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