| CAS Number | 530112-58-4 |
| Catalog Number | AG00I9GV(AGN-PC-0C1T8C) |
| Chemical Name | 2-(3-Bromophenyl)-N,N-diethylacetamide |
| IUPAC Name | 2-(3-bromophenyl)-N,N-diethylacetamide |
| InChI | InChI=1S/C12H16BrNO/c1-3-14(4-2)12(15)9-10-6-5-7-11(13)8-10/h5-8H,3-4,9H2,1-2H3 |
| InChI Key | QOEWVYZRUYTEOF-UHFFFAOYSA-N |
| MDL Number | MFCD20048434 |
| Molecular Formula | C12H16BrNO |
| Molecular Weight | 270.1655 |
| SMILES | CCN(C(=O)Cc1cccc(c1)Br)CC |
| Synonyms | 2-(3-bromophenyl)-N,N-diethylacetamide,
530112-58-4,
SCHEMBL4247854,
AKOS011898151,
ZINC111769106,
n,n-diethyl-2-(3-bromo-phenyl)-acetamide,
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| Complexity | 204 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 269.042g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 270.17g/mol |
| Monoisotopic Mass | 269.042g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 20.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number