6-Chloroquinoline - ≥98%(GC) , CAS No.612-57-7

CAS: 612-57-7 Cat. No.: C136969 Formula: C₉H₆ClN Molecular Weight: 163.6 Beilstein Registry Number: 20(3/4)3379 EC Number: 210-314-1

GRADE & PURITY ≥98%(GC)

Synonyms

BCP20124 | CHLOROQUINOLINE, 6- | DTXSID3060611 | K4A4BAU5SE | 6-Chloroquinoline, 99% | NSC 4682 | FT-0602532 | UNII-K4A4BAU5SE | J-518663 | A833128 | EINECS 210-314-1 | MFCD00024024 | SB67451 | InChI=1/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6 | STK802545

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Catalyst for high yield preparation of ethoxycarbonyl isothiocyanate.

Specifications

Synonyms

BCP20124 | CHLOROQUINOLINE, 6- | DTXSID3060611 | K4A4BAU5SE | 6-Chloroquinoline, 99% | NSC 4682 | FT-0602532 | UNII-K4A4BAU5SE | J-518663 | A833128 | EINECS 210-314-1 | MFCD00024024 | SB67451 | InChI=1/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6 | STK802545

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

504754345

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754345

Canonical Smiles

C1=CC2=C(C=CC(=C2)Cl)N=C1

IUPAC Name

6-chloroquinoline

InChIKey

GKJSZXGYFJBYRQ-UHFFFAOYSA-N

INCHI

1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H

Isomeric SMILES

C1=CC2=C(C=CC(=C2)Cl)N=C1

WGK Germany

3

Molecular Weight

163.6

Beilstein

20(3/4)3379

Reaxy-Rn

112963

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112963&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Haloquinolines

• 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 chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Benzenoid - Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Heat & Air sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 264 °C
• Melt Point(°C): 41 °C
• Molecular Weight: 163.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 163.019 Da
• Monoisotopic Mass: 163.019 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• 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

Frequently Asked Questions

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 612-57-7, the molecular formula is C9H6ClN, and the molecular weight is 163.6 g/mol. InChIKey GKJSZXGYFJBYRQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.