Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazinanes
Subclass	Piperazines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpiperazines
Alternative Parents	N-arylpiperazines Dialkylarylamines Aniline and substituted anilines Aminotoluenes Dialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpiperazine - N-arylpiperazine - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Toluene - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Secondary aliphatic amine - Azacycle - Secondary amine - Amine - Hydrochloride - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

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Lot Number	Certificate Type	Date	Item
C2002052	Certificate of Analysis	Dec 19, 2023	O159902

Chemical and Physical Properties

Melt Point(°C)	240 °C
Molecular Weight	212.720 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	212.108 Da
Monoisotopic Mass	212.108 Da
Topological Polar Surface Area	15.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	152.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	2

Solution Calculators

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Reviews

Pubchem Sid	488197966
Canonical Smiles	CC1=CC=CC=C1N2CCNCC2.Cl
IUPAC Name	1-(2-methylphenyl)piperazine;hydrochloride
InChIKey	LZNYIWJDVYCKDU-UHFFFAOYSA-N
INCHI	1S/C11H16N2.ClH/c1-10-4-2-3-5-11(10)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
Isomeric SMILES	CC1=CC=CC=C1N2CCNCC2.Cl
Molecular Weight	212.72
Reaxy-Rn	4722854
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4722854&ln=

1-(o-Tolyl)piperazine Hydrochloride - ≥97%(T) , CAS No.95356-15-3

Specifications