4-Bromoisoquinoline - ≥98%(GC) , CAS No.1532-97-4

CAS: 1532-97-4 Cat. No.: B123611 Molecular Weight: 208.05 Beilstein Registry Number: 114431 EC Number: 216-244-8

GRADE & PURITY ≥98%(GC)

Synonyms

W-108037 | NSC 56333 | MFCD00006904 | SY003110 | AB00815 | FT-0601079 | A23332 | BCP23463 | CHEBI:16148 | BP-10040 | B0930 | EN300-62642 | 2,2-Dimethylbut-3-ynoicacidbenzylester | 4bromoisoquinoline | 4-Bromoisoquinoline | 4-bromo-isoquinoline | InChI=1/C

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

W-108037 | NSC 56333 | MFCD00006904 | SY003110 | AB00815 | FT-0601079 | A23332 | BCP23463 | CHEBI:16148 | BP-10040 | B0930 | EN300-62642 | 2, 2-Dimethylbut-3-ynoicacidbenzylester | 4bromoisoquinoline | 4-Bromoisoquinoline | 4-bromo-isoquinoline | InChI=1/C

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: 504754730
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754730
• Canonical Smiles: C1=CC=C2C(=C1)C=NC=C2Br
• IUPAC Name: 4-bromoisoquinoline
• InChIKey: SCRBSGZBTHKAHU-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
• Isomeric SMILES: C1=CC=C2C(=C1)C=NC=C2Br
• WGK Germany: 3
• Molecular Weight: 208.05
• Beilstein: 114431
• Reaxy-Rn: 114431
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114431&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Pyridines and derivatives Benzenoids Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Benzenoid - Pyridine - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110°C(230°F)
• Boil Point(°C): 285°C
• Melt Point(°C): 40.0-44.0°C
• Molecular Weight: 208.050 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 206.968 Da
• Monoisotopic Mass: 206.968 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