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1-(3,4-Dichlorophenyl)pyrrolidine - 97%, high purity , CAS No.957065-92-8
Basic Description
Synonyms
1-(3,4-DICHLOROPHENYL)PYRROLIDINE | 957065-92-8 | SCHEMBL9830834 | DTXSID00613139 | AKOS015848937 | BS-22615 | CS-0207960 | A858882
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolidines
Subclass
Phenylpyrrolidines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrrolidines
Alternative Parents
Dichlorobenzenes Dialkylarylamines Aniline and substituted anilines Aryl chlorides Pyrroles Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
1-phenylpyrrolidine - 1,2-dichlorobenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Pyrrole - Tertiary amine - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
1-(3,4-dichlorophenyl)pyrrolidine
INCHI
InChI=1S/C10H11Cl2N/c11-9-4-3-8(7-10(9)12)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
InChIKey
IQYQDUDDTDRSLW-UHFFFAOYSA-N
Smiles
C1CCN(C1)C2=CC(=C(C=C2)Cl)Cl
Isomeric SMILES
C1CCN(C1)C2=CC(=C(C=C2)Cl)Cl
Molecular Weight
216.1
Reaxy-Rn
39565156
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39565156&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
216.100 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
215.027 Da
Monoisotopic Mass
215.027 Da
Topological Polar Surface Area
3.200 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
168.000
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
1
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