| CAS Number | 807628-76-8 |
| Catalog Number | AG00G6TL(AGN-PC-009AJ0) |
| Chemical Name | 5-Bromo-2,4-dimethylbenzonitrile |
| IUPAC Name | 5-bromo-2,4-dimethylbenzonitrile |
| InChI | InChI=1S/C9H8BrN/c1-6-3-7(2)9(10)4-8(6)5-11/h3-4H,1-2H3 |
| InChI Key | MUESXHWNYAMOEX-UHFFFAOYSA-N |
| MDL Number | MFCD18826356 |
| Molecular Formula | C9H8BrN |
| Molecular Weight | 210.0705 |
| SMILES | CC1=C(Br)C=C(C#N)C(C)=C1 |
| Synonyms | 5-Bromo-2,4-dimethylbenzonitrile,
807628-76-8,
Benzonitrile, 5-bromo-2,4-dimethyl- (9CI),
SCHEMBL1343876,
ZINC39108933,
AKOS027416919,
FCH1345776,
NE62240,
EN300-170061,
5-bromo-2,4-dimethyl-benzonitrile,
CID11447143,
|
| Complexity | 181 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 208.984g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 210.074g/mol |
| Monoisotopic Mass | 208.984g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number