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1-(3-Bromo-4-methylphenyl)piperidine - 98%, high purity , CAS No.761001-65-4
Basic Description
Synonyms
1-(3-Bromo-4-methylphenyl)piperidine | 761001-65-4 | SCHEMBL6826402 | DTXSID30674915 | MFCD11855915 | AKOS015834619 | SB43145 | BS-22616 | CS-0207858
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Piperidines
Subclass
Phenylpiperidines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpiperidines
Alternative Parents
Dialkylarylamines Aniline and substituted anilines Aminotoluenes Bromobenzenes Aryl bromides Azacyclic compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpiperidine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Toluene - Halobenzene - Bromobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Tertiary amine - Azacycle - Amine - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
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-bromo-4-methylphenyl)piperidine
INCHI
InChI=1S/C12H16BrN/c1-10-5-6-11(9-12(10)13)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKey
NYLCUCRPNIVCSQ-UHFFFAOYSA-N
Smiles
CC1=C(C=C(C=C1)N2CCCCC2)Br
Isomeric SMILES
CC1=C(C=C(C=C1)N2CCCCC2)Br
Molecular Weight
254.2
Reaxy-Rn
15692010
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15692010&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
254.170 g/mol
XLogP3
3.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
253.047 Da
Monoisotopic Mass
253.047 Da
Topological Polar Surface Area
3.200 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
177.000
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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