Benzo[h]quinoline - ≥98%(GC) , CAS No.230-27-3

CAS: 230-27-3 Cat. No.: B152687 Molecular Weight: 179.22 Beilstein Registry Number: 120249 EC Number: 205-937-0

GRADE & PURITY ≥98%(GC)

Synonyms

CCRIS 801 | AKOS000265061 | FT-0621332 | InChI=1/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9 | 4-Azaphenanthrene | SCHEMBL15106 | 7,8-BENZO(H)QUINOLINE | 5-20-08-00215 (Beilstein Handbook Reference) | 1-Naphthoquinoline | 7,8-Benoz(h)quinoline |

Storage

Room temperature

Shipped In

Normal

Overview

Benzo[h]quinoline was used to study the mutagenic activities of benzo[f]quinoline, benzo[h]quinolone and a number of their derivatives in strain TA 100 of Salmonella typhimurium. It was used in determination of nitrogen-containing polynuclear aromatic hydrocarbons in the gaseous products of the thermal degradation of polymers by HPLC- fluorescence detection. It was used as starting reagent for the synthesis of osmium and ruthenium complexes containing an N-heterocyclic carbene ligand.

Specifications

Synonyms

CCRIS 801 | AKOS000265061 | FT-0621332 | InChI=1/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9 | 4-Azaphenanthrene | SCHEMBL15106 | 7, 8-BENZO(H)QUINOLINE | 5-20-08-00215 (Beilstein Handbook Reference) | 1-Naphthoquinoline | 7, 8-Benoz(h)quinoline |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488180938
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180938
• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=C2N=CC=C3
• IUPAC Name: benzo[h]quinoline
• InChIKey: WZJYKHNJTSNBHV-UHFFFAOYSA-N
• INCHI: 1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC3=C2N=CC=C3
• WGK Germany: 3
• RTECS: DK1432000
• Molecular Weight: 179.22
• Beilstein: 120249
• Reaxy-Rn: 120249
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=120249&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Naphthalenes Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Naphthalene - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in Methanol（almost transparency）
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110℃
• Boil Point(°C): 233°/47mm
• Melt Point(°C): 50-52°C
• Molecular Weight: 179.220 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 179.073 Da
• Monoisotopic Mass: 179.073 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 201.000
• 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