4,4-Dimethyl-2-phenyl-2-oxazoline - ≥96% , CAS No.19312-06-2

CAS: 19312-06-2 Cat. No.: D168250 Molecular Weight: 175.23 EC Number: 628-133-5

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Overview

4,4-Dimethyl-2-phenyl-2-oxazoline is an 2-aryl-2-oxazoline and has been tested as as ligand for the Suzuki coupling reaction of aryl bromides and arylboronic acids. 4,4-Dimethyl-2-phenyl-2-oxazoline forms mildly hygroscopic complexes, of general formulae [ZnX2(ox)2] (ox =4,4-Dimethyl-2-phenyl-2-oxazoline), with ether solutions of [ZnX2] (X = Cl, Br, I).Except ZnI2, which does not form an isolable complex due to steric reasons.
4,4-Dimethyl-2-phenyl-2-oxazoline may be used in the synthesis of an ester-ammonium salt via rupture of oxazoline ring.

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488189299
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189299
• Canonical Smiles: CC1(COC(=N1)C2=CC=CC=C2)C
• IUPAC Name: 4,4-dimethyl-2-phenyl-5H-1,3-oxazole
• InChIKey: UGNSMKDDFAUGFT-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO/c1-11(2)8-13-10(12-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• Isomeric SMILES: CC1(COC(=N1)C2=CC=CC=C2)C
• WGK Germany: 3
• Molecular Weight: 175.23
• Reaxy-Rn: 132225
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=132225&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Oxazolines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Oxazoline - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Flash Point(°F): 217.4 °F
• Flash Point(°C): 103 °C
• Molecular Weight: 175.230 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 175.1 Da
• Monoisotopic Mass: 175.1 Da
• Topological Polar Surface Area: 21.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 214.000
• 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: 1