B 1287 , CAS No.20110-56-9

CAS: 20110-56-9 Cat. No.: B1252989 Molecular Weight: 297.56

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(CC1=CC(=CC=C1)I)N.Cl
• IUPAC Name: 1-(3-iodophenyl)propan-2-amine;hydrochloride
• InChIKey: LTWHBMCQYRDUKW-UHFFFAOYSA-N
• INCHI: 1S/C9H12IN.ClH/c1-7(11)5-8-3-2-4-9(10)6-8;/h2-4,6-7H,5,11H2,1H3;1H
• Molecular Weight: 297.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Phenylpropanes Iodobenzenes Aralkylamines Aryl iodides Organopnictogen compounds Organoiodides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Amphetamine or derivatives - Phenylpropane - Aralkylamine - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Organoiodide - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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: 297.560 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 296.978 Da
• Monoisotopic Mass: 296.978 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 116.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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