| CAS Number | 40658-64-8 |
| Catalog Number | AG01B8D9(AGN-PC-0ROQ7V) |
| Chemical Name | 1-(4-Chlorophenyl)ethane-1,2-diamine Dihydrochloride |
| IUPAC Name | 1-(4-chlorophenyl)ethane-1,2-diamine;dihydrochloride |
| InChI | InChI=1S/C8H11ClN2.2ClH/c9-7-3-1-6(2-4-7)8(11)5-10;;/h1-4,8H,5,10-11H2;2*1H |
| InChI Key | DNVCBKWSTIEQSN-UHFFFAOYSA-N |
| MDL Number | MFCD28246474 |
| Molecular Formula | C8H13Cl3N2 |
| Molecular Weight | 243.5612 |
| SMILES | Cl.Cl.NCC(C1=CC=C(Cl)C=C1)N |
| Synonyms | 1-(4-chlorophenyl)ethane-1,2-diamine dihydrochloride,
40658-64-8,
(1R)-1-(4-CHLOROPHENYL)ETHANE-1,2-DIAMINE 2HCL,
(1S)-1-(4-CHLOROPHENYL)ETHANE-1,2-DIAMINE 2HCL,
1381928-55-7,
1381928-77-3,
|
| Complexity | 111 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 242.014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.556g/mol |
| Monoisotopic Mass | 242.014g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 52A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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