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4-Chloro-5,8-difluoroquinoline - Reagent Grade, high purity , CAS No.874781-04-1
Basic Description
Synonyms
4-chloro-5,8-difluoroquinoline | SB67425 | Z431511714 | 1208626-68-9 | TQR0417 | SCHEMBL19989867 | AKOS005260552 | 4-Chloro-5,8-difluoroquinoline, AldrichCPR | DTXSID10656133 | EN300-62119 | FT-0735887 | ZJB78104 | MFCD03407958
Specifications & Purity
Reagent grade
Legal Information
Product of BioBlocks
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Haloquinolines
Intermediate Tree Nodes
Not available
Direct Parent
Chloroquinolines
Alternative Parents
Pyridines and derivatives Benzenoids Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Chloroquinoline - Benzenoid - Pyridine - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine 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-chloro-5,8-difluoroquinoline
INCHI
InChI=1S/C9H4ClF2N/c10-5-3-4-13-9-7(12)2-1-6(11)8(5)9/h1-4H
InChIKey
DZFRUXKPHJQFHH-UHFFFAOYSA-N
Smiles
C1=CC(=C2C(=C1F)C(=CC=N2)Cl)F
Isomeric SMILES
C1=CC(=C2C(=C1F)C(=CC=N2)Cl)F
WGK Germany
3
Molecular Weight
199.58
Reaxy-Rn
32557414
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32557414&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
199.580 g/mol
XLogP3
3.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
199 Da
Monoisotopic Mass
199 Da
Topological Polar Surface Area
12.900 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
190.000
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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