3-Chloro-4-(pyridin-3-ylmethoxy)aniline dihydrochloride - ≥95% , CAS No.1170528-42-3

CAS: 1170528-42-3 Cat. No.: C948682 Molecular Weight: 307.6 PubChem CID: 42937475

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)COC2=C(C=C(C=C2)N)Cl.Cl.Cl
• IUPAC Name: 3-chloro-4-(pyridin-3-ylmethoxy)aniline;dihydrochloride
• InChIKey: VMKJLXNSLKSOSN-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClN2O.2ClH/c13-11-6-10(14)3-4-12(11)16-8-9-2-1-5-15-7-9;;/h1-7H,8,14H2;2*1H
• Isomeric SMILES: C1=CC(=CN=C1)COC2=C(C=C(C=C2)N)Cl.Cl.Cl
• PubChem CID: 42937475
• Molecular Weight: 307.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Chlorobenzenes Alkyl aryl ethers Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminophenyl ether - Phenoxy compound - Aniline or substituted anilines - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Azacycle - Ether - Organoheterocyclic compound - Organochloride - Organohalogen compound - Amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
• 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: 307.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 306.009 Da
• Monoisotopic Mass: 306.009 Da
• Topological Polar Surface Area: 48.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 215.000
• 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: 3

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