HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,4-Dichloro-alpha-methylbenzeneethanamine
LILLY21784 · Brn 2803318 · Einecs 225-366-0 · 3,4-Dichloroamphetamine · 3,4-Dichloro-α-methylbenzeneethanamine · 3,4-dichloro-alpha-methylphenethylamine · Benzeneethanamine, 3,4-dichloro-α-methyl- · Phenethylamine, 3,4-dichloro-alpha-methyl-
Identifiers & Physical Properties
| CAS No. | 4806-87-5 |
|---|---|
| Molecular formula | C9H11Cl2N |
| Average molar mass | 204.09 g/mol |
| Monoisotopic mass | 203.0268547 g/mol |
| SMILES | CC(N)Cc1ccc(Cl)c(Cl)c1 |
| InChIKey | PUFDZMUCDFIRQY-UHFFFAOYSA-N |
| PubChem CID | 17535 |
| ChEMBL | CHEMBL48888 |
| ChEBI | CHEBI:234126 |
| EC No. | 225-366-0 |
| DTXSID | DTXSID30896913 |
Chemical & Physical Properties
| XLogP | 2.9 |
|---|---|
| Topological polar surface area | 26 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 2 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 140 |
| Boiling point | 143-148 °C(Press: 12 Torr) |
| Density | 1.224±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 9.34±0.10(Predicted) |
| EWG's Food Scores | 1 |
| FDA UNII | 4Q81NBO3IA |