6-Chloro-1,2,3,4-tetrahydroquinoline - ≥98% , CAS No.49716-18-9

CAS: 49716-18-9 Cat. No.: C184778 Molecular Weight: 167.64 EC Number: 837-372-6

GRADE & PURITY ≥98%

Synonyms

FT-0682636 | MFCD09034966 | SY042919 | Z259727454 | PASUADIMFGAUDB-UHFFFAOYSA-N | Quinoline, 6-chloro-1,2,3,4-tetrahydro- | 6-chloro-1,2,3,4-tetrahydroquinoline | 6-chloro-1,2,3,4-tetrahydro-quinoline | 6-chloro-1,2,3,4-tetrahydroquinoline, AldrichCPR | A

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FT-0682636 | MFCD09034966 | SY042919 | Z259727454 | PASUADIMFGAUDB-UHFFFAOYSA-N | Quinoline, 6-chloro-1, 2, 3, 4-tetrahydro- | 6-chloro-1, 2, 3, 4-tetrahydroquinoline | 6-chloro-1, 2, 3, 4-tetrahydro-quinoline | 6-chloro-1, 2, 3, 4-tetrahydroquinoline, AldrichCPR | A

Specifications & Purity

≥98%

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%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C=CC(=C2)Cl)NC1
• IUPAC Name: 6-chloro-1,2,3,4-tetrahydroquinoline
• InChIKey: PASUADIMFGAUDB-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6,11H,1-2,5H2
• Isomeric SMILES: C1CC2=C(C=CC(=C2)Cl)NC1
• Molecular Weight: 167.64
• Reaxy-Rn: 127600
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=127600&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Secondary alkylarylamines Aralkylamines Benzenoids Aryl chlorides Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Aryl halide - Aryl chloride - Azacycle - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen 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

• Molecular Weight: 167.630 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 167.05 Da
• Monoisotopic Mass: 167.05 Da
• Topological Polar Surface Area: 12.000 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

References

1. Weiyou Zhou, Qianyun Tao, Fu'an Sun, Xinbai Cao, Junfeng Qian, Jie Xu, Mingyang He, Qun Chen, Jianliang Xiao.  (2018)  Additive-free aerobic oxidative dehydrogenation of N-heterocycles under catalysis by NiMn layered hydroxide compounds.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2018.01.030]