Phenaglycodol - ≥95% , CAS No.79-93-6

CAS: 79-93-6 Cat. No.: P769686 Molecular Weight: 214.69 PubChem CID: 6617

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

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: CC(C)(C(C)(C1=CC=C(C=C1)Cl)O)O
• IUPAC Name: 2-(4-chlorophenyl)-3-methylbutane-2,3-diol
• InChIKey: HTYIXCKSEQQCJO-UHFFFAOYSA-N
• INCHI: 1S/C11H15ClO2/c1-10(2,13)11(3,14)8-4-6-9(12)7-5-8/h4-7,13-14H,1-3H3
• Isomeric SMILES: CC(C)(C(C)(C1=CC=C(C=C1)Cl)O)O
• PubChem CID: 6617
• Molecular Weight: 214.69

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: Chlorobenzenes Aryl chlorides Tertiary alcohols 1,2-diols Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Tertiary alcohol - 1,2-diol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organochloride - Organohalogen compound - 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: 214.690 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 214.076 Da
• Monoisotopic Mass: 214.076 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 197.000
• 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: 1