| CAS Number | 157870-16-1 |
| Catalog Number | AG001PRQ(AGN-PC-03FL1O) |
| Chemical Name | 4-Formyl-3,5-dimethylbenzonitrile |
| IUPAC Name | 4-formyl-3,5-dimethylbenzonitrile |
| InChI | InChI=1S/C10H9NO/c1-7-3-9(5-11)4-8(2)10(7)6-12/h3-4,6H,1-2H3 |
| InChI Key | AMPDZSUBLMJJHS-UHFFFAOYSA-N |
| MDL Number | MFCD18826354 |
| Molecular Formula | C10H9NO |
| Molecular Weight | 159.1846 |
| SMILES | N#CC1=CC(C)=C(C=O)C(C)=C1 |
| Synonyms | 4-Formyl-3,5-dimethylbenzonitrile,
157870-16-1,
3,5-Dimethyl-4-formylbenzonitrile,
SCHEMBL13073889,
CTK8H1108,
ZINC39063381,
Benzonitrile, 4-formyl-3,5-dimethyl-,
Z2670,
C10H9NO,
ACN-052037,
Benzonitrile, 4-formyl-3,5-dimethyl- (9CI),
|
| Complexity | 203 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 159.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 159.188g/mol |
| Monoisotopic Mass | 159.068g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 40.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
\N
|
|
Hazard statements
|
H302-H315-H319-H335
|
|
Packing Group
|
\N
|
|
Precautionary statements
|
P261-P305+P351+P338
|
|
UN Code
|
\N
|
Certificate of Analysis
Lot Number