(1R)-2-amino-1-(3-chlorophenyl)ethan-1-ol hydrochloride , CAS No.169032-01-3

CAS: 169032-01-3 Cat. No.: R1313371 Molecular Weight: 171.623646 EC Number: 194-409-2 PubChem CID: 56846012

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Cl)C(CN)O.Cl
• IUPAC Name: (1R)-2-amino-1-(3-chlorophenyl)ethanol;hydrochloride
• InChIKey: KEYKAIIHCHCFEO-QRPNPIFTSA-N
• INCHI: 1S/C8H10ClNO.ClH/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-4,8,11H,5,10H2;1H/t8-;/m0./s1
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)[C@H](CN)O.Cl
• PubChem CID: 56846012
• Molecular Weight: 171.623646

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aralkylamines Aryl chlorides Quaternary ammonium salts Secondary alcohols 1,2-aminoalcohols Organochlorides Organic zwitterions Organic chloride salts Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - Quaternary ammonium salt - 1,2-aminoalcohol - Secondary alcohol - Organic nitrogen compound - Aromatic alcohol - Organic zwitterion - Organic salt - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Organic chloride salt - Hydrocarbon derivative - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: 208.080 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 207.022 Da
• Monoisotopic Mass: 207.022 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 121.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

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