4-(2-Amino-1-hydroxypropyl)phenol - ≥95% , CAS No.552-85-2

CAS: 552-85-2 Cat. No.: A1065303 Molecular Weight: 167.21 PubChem CID: 11099

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(C1=CC=C(C=C1)O)O)N
• IUPAC Name: 4-(2-amino-1-hydroxypropyl)phenol
• InChIKey: JAYBQRKXEFDRER-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3
• Isomeric SMILES: CC(C(C1=CC=C(C=C1)O)O)N
• PubChem CID: 11099
• Molecular Weight: 167.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols 1,2-aminoalcohols Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - 1,2-aminoalcohol - Secondary alcohol - Organic nitrogen compound - Aromatic alcohol - Hydrocarbon derivative - Primary amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane 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: 167.200 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 167.095 Da
• Monoisotopic Mass: 167.095 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 132.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1