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Methyl 4-chloro-6-fluoroquinoline-2-carboxylate - 98%, high purity , CAS No.301823-61-0
Basic Description
Synonyms
METHYL 4-CHLORO-6-FLUOROQUINOLINE-2-CARBOXYLATE | 301823-61-0 | SCHEMBL3281931 | DTXSID40674840 | MFCD11855884 | AKOS012682800 | SB70298 | BS-27785 | CS-0084834 | FT-0716179 | D74575 | A876268
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Haloquinolines
Intermediate Tree Nodes
Not available
Direct Parent
Chloroquinolines
Alternative Parents
Pyridinecarboxylic acids Benzenoids Aryl fluorides Aryl chlorides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Chloroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl fluoride - Aryl halide - Aryl chloride - Benzenoid - Pyridine - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen 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
methyl 4-chloro-6-fluoroquinoline-2-carboxylate
INCHI
InChI=1S/C11H7ClFNO2/c1-16-11(15)10-5-8(12)7-4-6(13)2-3-9(7)14-10/h2-5H,1H3
InChIKey
CXAWNDWONHOZNO-UHFFFAOYSA-N
Smiles
COC(=O)C1=NC2=C(C=C(C=C2)F)C(=C1)Cl
Isomeric SMILES
COC(=O)C1=NC2=C(C=C(C=C2)F)C(=C1)Cl
Molecular Weight
239.6
Reaxy-Rn
8620392
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8620392&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
239.630 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
239.015 Da
Monoisotopic Mass
239.015 Da
Topological Polar Surface Area
39.200 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
277.000
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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