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Methyl 4-chloro-8-(trifluoromethyl)quinoline-2-carboxylate - 98%, high purity , CAS No.1133115-62-4
Basic Description
Synonyms
METHYL 4-CHLORO-8-(TRIFLUOROMETHYL)QUINOLINE-2-CARBOXYLATE | 1133115-62-4 | DTXSID50674831 | METHYL4-CHLORO-8-(TRIFLUOROMETHYL)QUINOLINE-2-CARBOXYLATE | MFCD11855877 | AKOS015850330 | SB69227 | BS-23620 | CS-0211113
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 chlorides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Chloroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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-8-(trifluoromethyl)quinoline-2-carboxylate
INCHI
InChI=1S/C12H7ClF3NO2/c1-19-11(18)9-5-8(13)6-3-2-4-7(10(6)17-9)12(14,15)16/h2-5H,1H3
InChIKey
PDSWVGRWFMQPLK-UHFFFAOYSA-N
Smiles
COC(=O)C1=NC2=C(C=CC=C2C(F)(F)F)C(=C1)Cl
Isomeric SMILES
COC(=O)C1=NC2=C(C=CC=C2C(F)(F)F)C(=C1)Cl
PubChem CID
46739207
Molecular Weight
289.6
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
289.640 g/mol
XLogP3
3.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
289.012 Da
Monoisotopic Mass
289.012 Da
Topological Polar Surface Area
39.200 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
350.000
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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