| CAS Number | 99048-99-4 |
| Catalog Number | AG019NAY(AGN-PC-06V8E2) |
| Chemical Name | 2-{[(4-chlorophenyl)methyl]sulfanyl}ethan-1-amine hydrochloride |
| IUPAC Name | 2-[(4-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride |
| InChI | InChI=1S/C9H12ClNS.ClH/c10-9-3-1-8(2-4-9)7-12-6-5-11;/h1-4H,5-7,11H2;1H |
| InChI Key | PITYMNLLTOYUIR-UHFFFAOYSA-N |
| MDL Number | MFCD11505525 |
| Molecular Formula | C9H13Cl2NS |
| Molecular Weight | 238.1772 |
| SMILES | Cl.NCCSCC1=CC=C(Cl)C=C1 |
| Synonyms | 2-{[(4-chlorophenyl)methyl]sulfanyl}ethan-1-amine hydrochloride,
99048-99-4,
2-[(4-chlorobenzyl)thio]ethanamine hydrochloride,
AC1Q3DFO,
CTK7E9489,
NE58712,
EN300-39865,
Z1891773800,
Ethanamine, 2-[[(4-chlorophenyl)methyl]thio]-, hydrochloride,
|
| Complexity | 113 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 237.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.17g/mol |
| Monoisotopic Mass | 237.015g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 51.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number