| CAS Number | 4691-72-9 |
| Catalog Number | AG00DKWK(AGN-PC-0RUR1I) |
| Chemical Name | Ethyl 2-bromo-2-(4-nitrophenyl)acetate |
| IUPAC Name | ethyl 2-bromo-2-(4-nitrophenyl)acetate |
| InChI | InChI=1S/C10H10BrNO4/c1-2-16-10(13)9(11)7-3-5-8(6-4-7)12(14)15/h3-6,9H,2H2,1H3 |
| InChI Key | XQFNCKXRAPCJOW-UHFFFAOYSA-N |
| MDL Number | MFCD12756034 |
| Molecular Formula | C10H10BrNO4 |
| Molecular Weight | 288.0947 |
| SMILES | CCOC(=O)C(Br)c1ccc(cc1)[N+]([O-])=O |
| Synonyms | Ethyl 2-bromo-2-(4-nitrophenyl)acetate,
4691-72-9,
SCHEMBL5611041,
XQFNCKXRAPCJOW-UHFFFAOYSA-N,
AB66078,
bromo-(4-nitrophenyl)acetic acid ethyl ester,
Benzeneacetic acid, alpha-bromo-4-nitro-, ethyl ester,
CID10424182,
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| Complexity | 258 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 286.979g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 288.097g/mol |
| Monoisotopic Mass | 286.979g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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