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4-Bromo-2-pyrrolidinobenzaldehyde - 98%, high purity , CAS No.887235-00-9
Basic Description
Synonyms
4-Bromo-2-(pyrrolidin-1-yl)benzaldehyde | 887235-00-9 | 4-Bromo-2-pyrrolidinobenzaldehyde | 4-bromo-2-pyrrolidin-1-ylbenzaldehyde | SCHEMBL4528462 | DTXSID40655674 | UZVCTORVMMDVAN-UHFFFAOYSA-N | MFCD11651737 | AKOS009392644 | BS-23956 | 4-Bromo-2-(1-pyrrolidinyl)benzaldehyd
Specifications & Purity
≥98%
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
Dialkylarylamines Benzoyl derivatives Benzaldehydes Aniline and substituted anilines Bromobenzenes Aryl bromides Vinylogous amides Pyrroles Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
1-phenylpyrrolidine - Benzaldehyde - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Bromobenzene - Aryl-aldehyde - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Pyrrole - Tertiary amine - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Amine - 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
4-bromo-2-pyrrolidin-1-ylbenzaldehyde
INCHI
InChI=1S/C11H12BrNO/c12-10-4-3-9(8-14)11(7-10)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
InChIKey
UZVCTORVMMDVAN-UHFFFAOYSA-N
Smiles
C1CCN(C1)C2=C(C=CC(=C2)Br)C=O
Isomeric SMILES
C1CCN(C1)C2=C(C=CC(=C2)Br)C=O
Molecular Weight
254.1
Reaxy-Rn
14549960
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14549960&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
254.120 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
253.01 Da
Monoisotopic Mass
253.01 Da
Topological Polar Surface Area
20.300 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
203.000
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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