| CAS Number | 155405-79-1 |
| Catalog Number | AG01E2DF(AGN-PC-00OQ1W) |
| Chemical Name | Methyl 4-(3-Bromo-4-Oxobutyl)Benzoate |
| IUPAC Name | methyl 4-(3-bromo-4-oxobutyl)benzoate |
| InChI | InChI=1S/C12H13BrO3/c1-16-12(15)10-5-2-9(3-6-10)4-7-11(13)8-14/h2-3,5-6,8,11H,4,7H2,1H3 |
| InChI Key | XOYOKAHNJQOAIM-UHFFFAOYSA-N |
| MDL Number | MFCD22581660 |
| Molecular Formula | C12H13BrO3 |
| Molecular Weight | 285.1338 |
| SMILES | O=C(OC)C1=CC=C(CCC(Br)C=O)C=C1 |
| Synonyms | 155405-79-1,
METHYL 4-(3-BROMO-4-OXOBUTYL)BENZOATE,
SCHEMBL1447122,
XOYOKAHNJQOAIM-UHFFFAOYSA-N,
2-bromo-4-(4-carbomethoxyphenyl)butanal,
2-bromo-4-(4-carbomethoxyphenyl) butanal,
Benzoic acid, 4-(3-bromo-4-oxobutyl)-, methyl ester,
4-(3-bromo-4-oxobutyl)Benzoic acid methyl ester,
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| Complexity | 234 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.137g/mol |
| Monoisotopic Mass | 284.005g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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