1-Chloroisoquinoline - ≥98% , CAS No.19493-44-8

CAS: 19493-44-8 Cat. No.: C103592 Peso molecular: 163.6 Beilstein Registry Number: 20(5)7,361 Número EC: 628-561-2

GRADE & PURITY ≥98%

Synonyms

BP-10100 | InChI=1/C9H6ClN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6 | AB01423 | NSC170839 | NSC-170839 | FT-0607648 | Isoquinoline, 1-chloro- | J-512869 | A4284 | ACETIC ANHYDRIDE (1,1'-13C2) | CCRIS 3597 | MFCD00024134 | SY008071 | J-650287 | MSQCQINLJMEVNJ-UHF

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

The product has been used in a Mn-catalyzed cross-coupling with aryl- and alkylmagnesium halides. It has also been used in a Pd-catalyzed cross-coupling with heteroaryl boronic acids and esters. Furthermore, it has been used in a homocoupling reaction to yield bis-isoquinoline, each enantiomer of which might be very useful as a chiral ligand for asymmetric synthesis.

Specifications

Sinónimos

BP-10100 | InChI=1/C9H6ClN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6 | AB01423 | NSC170839 | NSC-170839 | FT-0607648 | Isoquinoline, 1-chloro- | J-512869 | A4284 | ACETIC ANHYDRIDE (1, 1'-13C2) | CCRIS 3597 | MFCD00024134 | SY008071 | J-650287 | MSQCQINLJMEVNJ-UHF

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C=CN=C2Cl
• IUPAC Name: 1-chloroisoquinoline
• InChIKey: MSQCQINLJMEVNJ-UHFFFAOYSA-N
• INCHI: 1S/C9H6ClN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
• Isómeros SMILES: C1=CC=C2C(=C1)C=CN=C2Cl
• WGK Alemania: 3
• Peso molecular: 163.6
• Beilstein: 20(5)7,361
• Reaxy-Rn: 2996
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2996&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: 2-halopyridines Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - 2-halopyridine - Benzenoid - Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water.
• Sensibilidad: Moisture & heat & air sensitive
• Punto de inflamación (°F): >110°C
• Punto de inflamación (°C): >110°C
• Punto de ebullición (°C): 274-275°C
• Punto de fusión (°C): 35-37°C
• Peso molecular: 163.600 g/mol
• XLogP3: 3.200
• 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