| CAS Number | 89642-18-2 |
| Catalog Number | AG01EYSM(AGN-PC-3H48IK) |
| Chemical Name | 3-Bromo-4-chloro-5-nitrotoluene |
| IUPAC Name | 1-bromo-2-chloro-5-methyl-3-nitrobenzene |
| InChI | InChI=1S/C7H5BrClNO2/c1-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,1H3 |
| InChI Key | AHQZTSMMQGYNOL-UHFFFAOYSA-N |
| MDL Number | MFCD18089294 |
| Molecular Formula | C7H5BrClNO2 |
| Molecular Weight | 250.4771 |
| SMILES | C1(Br)=CC(=CC(=C1Cl)[N+]([O-])=O)C |
| Synonyms | 3-Bromo-4-chloro-5-nitrotoluene,
89642-18-2,
ZINC67796551,
AKOS025132023,
1-bromo-2-chloro-5-methyl-3-nitrobenzene,
|
| Complexity | 185 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.919g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.476g/mol |
| Monoisotopic Mass | 248.919g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 45.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number