2,2′-Methylenebis[(4S)-4-phenyl-2-oxazoline] - ≥97% , CAS No.132098-59-0

CAS: 132098-59-0 Cat. No.: M113695 Molecular Weight: 306.36 Beilstein Registry Number: 4202633 EC Number: 624-478-0 PubChem CID: 736684

GRADE & PURITY ≥97%

Synonyms

Bis((4S)-4,5-dihydro-4-phenyloxazol-2-yl)methane | (S,S)-2,2′-Methylenebis(4-phenyl-2-oxazoline)

Storage

Room temperature

Shipped In

Normal

Overview

Application：

C2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.

Specifications

Synonyms

Bis((4S)-4, 5-dihydro-4-phenyloxazol-2-yl)methane | (S, S)-2, 2′-Methylenebis(4-phenyl-2-oxazoline)

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191370
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191370
• Canonical Smiles: C1OC(CC2=N[C@H](CO2)c3ccccc3)=N[C@H]1c4ccccc4
• IUPAC Name: (4S)-4-phenyl-2-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazole
• InChIKey: IUFHJPXOLHSJTC-IAGOWNOFSA-N
• INCHI: 1S/C19H18N2O2/c1-3-7-14(8-4-1)16-12-22-18(20-16)11-19-21-17(13-23-19)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-/m1/s1
• Isomeric SMILES: C1[C@@H](N=C(O1)CC2=N[C@H](CO2)C3=CC=CC=C3)C4=CC=CC=C4
• WGK Germany: 3
• PubChem CID: 736684
• Molecular Weight: 306.36
• Beilstein: 4202633

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 Imidoesters 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 - Imido ester - 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

• Refractive Index: 1.586
• Specific Rotation[α]: −90°, c = 1 in ethanol
• Flash Point(°F): 230 °F
• Flash Point(°C): 230 °C
• Boil Point(°C): 131-134°C
• Molecular Weight: 306.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 306.137 Da
• Monoisotopic Mass: 306.137 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 420.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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