| CAS Number | 93086-29-4 |
| Catalog Number | AG01A1B5(AGN-PC-0W2OBH) |
| Chemical Name | 2,2-Dimethyl-4-nitro-3-phenylbutanal |
| IUPAC Name | 2,2-dimethyl-4-nitro-3-phenylbutanal |
| InChI | InChI=1S/C12H15NO3/c1-12(2,9-14)11(8-13(15)16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 |
| InChI Key | RDPSRQAHEBIFRW-UHFFFAOYSA-N |
| MDL Number | MFCD22421788 |
| Molecular Formula | C12H15NO3 |
| Molecular Weight | 221.2524 |
| SMILES | CC(C(C1=CC=CC=C1)C[N+]([O-])=O)(C=O)C |
| Synonyms | 2,2-dimethyl-4-nitro-3-phenylbutanal,
93086-29-4,
SCHEMBL813248,
2,2-Dimethyl-3-phenyl-4-nitrobutanal,
NE46394,
rac-2,2-dimethyl-4-nitro-3-phenylbutyraldehyde,
|
| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.256g/mol |
| Monoisotopic Mass | 221.105g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number