1-chloro-5-nitroisoquinoline - ≥95% , CAS No.58142-97-5

CAS: 58142-97-5 Cat. No.: C635984 Molecular Weight: 208.60 PubChem CID: 459774

GRADE & PURITY ≥95%

Synonyms

1-Chloro-5-nitroisoquinoline | 1-chloro-5-nitro-isoquinoline | AKOS005257902 | A869518 | ABMIIJPKPFSMLK-UHFFFAOYSA-N | CL1004 | FT-0647198 | DS-0589 | AC-23253 | SB37785 | SY043271 | EN300-247823 | Isoquinoline, 1-chloro-5-nitro- | MFCD11052590 | AMY9268

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-Chloro-5-nitroisoquinoline | 1-chloro-5-nitro-isoquinoline | AKOS005257902 | A869518 | ABMIIJPKPFSMLK-UHFFFAOYSA-N | CL1004 | FT-0647198 | DS-0589 | AC-23253 | SB37785 | SY043271 | EN300-247823 | Isoquinoline, 1-chloro-5-nitro- | MFCD11052590 | AMY9268

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=CN=C2Cl)C(=C1)[N+](=O)[O-]
• IUPAC Name: 1-chloro-5-nitroisoquinoline
• InChIKey: ABMIIJPKPFSMLK-UHFFFAOYSA-N
• INCHI: 1S/C9H5ClN2O2/c10-9-7-2-1-3-8(12(13)14)6(7)4-5-11-9/h1-5H
• Isomeric SMILES: C1=CC2=C(C=CN=C2Cl)C(=C1)[N+](=O)[O-]
• Alternate CAS: 58142-97-5
• PubChem CID: 459774
• Molecular Weight: 208.60

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: Nitroaromatic compounds 2-halopyridines Benzenoids Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Nitroaromatic compound - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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

• Molecular Weight: 208.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 208.004 Da
• Monoisotopic Mass: 208.004 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 231.000
• 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