| CAS Number | 68841-13-4 |
| Catalog Number | AG00611P(AGN-PC-0L2CIT) |
| Chemical Name | 2-[(2-chlorophenyl)methyl]azepane |
| IUPAC Name | 2-[(2-chlorophenyl)methyl]azepane |
| InChI | InChI=1S/C13H18ClN/c14-13-8-4-3-6-11(13)10-12-7-2-1-5-9-15-12/h3-4,6,8,12,15H,1-2,5,7,9-10H2 |
| InChI Key | FPHRGKMQZIWWQQ-UHFFFAOYSA-N |
| MDL Number | MFCD02663829 |
| Molecular Formula | C13H18ClN |
| Molecular Weight | 223.7417 |
| SMILES | ClC1=C(CC2NCCCCC2)C=CC=C1 |
| Synonyms | 2-[(2-chlorophenyl)methyl]azepane,
68841-13-4,
2-(2-Chlorobenzyl)azepane,
HEXAHYDRO-2-[(2-CHLOROPHENYL)METHYL]-1H-AZEPINE,
AC1MZW63,
SCHEMBL11479395,
CTK5C8529,
DTXSID40398014,
AKOS011835712,
CID3928231,
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| Complexity | 183 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 223.113g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 223.744g/mol |
| Monoisotopic Mass | 223.113g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 12A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
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