| CAS Number | 571153-23-6 |
| Catalog Number | AG00IA6V |
| Chemical Name | 4-(2-Isopropyl-5-methylphenoxy)-3-nitrobenzaldehyde |
| IUPAC Name | 4-(5-methyl-2-propan-2-ylphenoxy)-3-nitrobenzaldehyde |
| InChI | InChI=1S/C17H17NO4/c1-11(2)14-6-4-12(3)8-17(14)22-16-7-5-13(10-19)9-15(16)18(20)21/h4-11H,1-3H3 |
| InChI Key | PRRGXOYMRFGKCH-UHFFFAOYSA-N |
| MDL Number | MFCD03984491 |
| Molecular Formula | C17H17NO4 |
| Molecular Weight | 299.3212 |
| SMILES | CC(C1=C(OC2=C([N+]([O-])=O)C=C(C=O)C=C2)C=C(C)C=C1)C |
| Synonyms | 4-(2-Isopropyl-5-methyl-phenoxy)-3-nitro-benzaldehyde,
571153-23-6,
4-[5-methyl-2-(propan-2-yl)phenoxy]-3-nitrobenzaldehyde,
AC1MXA8Q,
AC1Q1OFF,
CTK7H9151,
ZINC3886332,
MFCD03984491,
AKOS027439599,
MCULE-5939317328,
NE24386,
EN300-05346,
AB00719612-01,
4-(2-Isopropyl-5-methylphenoxy)-3-nitrobenzaldehyde,
4-(5-methyl-2-propan-2-ylphenoxy)-3-nitrobenzaldehyde,
ZINC03886332,
CID3762438,
|
| Complexity | 393 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 299.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 299.326g/mol |
| Monoisotopic Mass | 299.116g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number