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2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone , CAS No.315710-85-1
Basic Description
Synonyms
2-Chloro-1-(1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone | AKOS000343494 | Ethanone,2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- | 2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone | EN300-10146 | DTXSID20351622 |
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrroles
Subclass
Substituted pyrroles
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrroles
Alternative Parents
Aryl alkyl ketones Fluorobenzenes Aryl fluorides Vinylogous amides Heteroaromatic compounds Alpha-chloroketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
1-phenylpyrrole - Aryl ketone - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Alpha-haloketone - Alpha-chloroketone - Vinylogous amide - Ketone - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
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
Pubchem Sid
504759947
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504759947
IUPAC Name
2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
INCHI
InChI=1S/C14H13ClFNO/c1-9-6-13(14(18)8-15)10(2)17(9)12-5-3-4-11(16)7-12/h3-7H,8H2,1-2H3
InChIKey
UMSNWZWJTFGFSJ-UHFFFAOYSA-N
Smiles
CC1=CC(=C(N1C2=CC(=CC=C2)F)C)C(=O)CCl
Isomeric SMILES
CC1=CC(=C(N1C2=CC(=CC=C2)F)C)C(=O)CCl
PubChem CID
705254
Molecular Weight
265.71
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
92° C
Molecular Weight
265.710 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
265.067 Da
Monoisotopic Mass
265.067 Da
Topological Polar Surface Area
22.000 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
312.000
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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K2228075