Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Halopyridines
Intermediate Tree Nodes	Not available
Direct Parent	Polyhalopyridines
Alternative Parents	Aryl alkyl ketones Aryl fluorides Aryl bromides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl ketone - Aryl alkyl ketone - Polyhalopyridine - Aryl bromide - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Ketone - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

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

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	218.020 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	216.954 Da
Monoisotopic Mass	216.954 Da
Topological Polar Surface Area	30.000 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	165.000
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

Solution Calculators

Determine the necessary mass, volume, or concentration for preparing a solution.

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Reviews

Canonical Smiles	CC(=O)C1=C(C=C(C=N1)Br)F
IUPAC Name	1-(5-bromo-3-fluoropyridin-2-yl)ethanone
InChIKey	UJKOXVSYARTOMX-UHFFFAOYSA-N
INCHI	1S/C7H5BrFNO/c1-4(11)7-6(9)2-5(8)3-10-7/h2-3H,1H3
Isomeric SMILES	CC(=O)C1=C(C=C(C=N1)Br)F
Molecular Weight	218.02
Reaxy-Rn	22271643
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22271643&ln=

1-(5-Bromo-3-fluoropyridin-2-yl)ethanone - ≥97% , CAS No.1160936-52-6

Specifications