(S)-2-(7'-(Bis(3，5-di-tert-butylphenyl)phosphino)-2，2'，3，3'-tetrahydro-1，1'-spirobi[inden]-7-yl)-4，5-dihydrooxazole - ≥98% , CAS No.1040274-18-7

CAS: 1040274-18-7 Cat. No.: P769078 Peso molecular: 698 PubChem CID: 52921691

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C1=CC(=CC(=C1)P(C2=CC=CC3=C2C4(CCC5=C4C(=CC=C5)C6=NCCO6)CC3)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C(C)(C)C
• IUPAC Name: bis(3,5-ditert-butylphenyl)-[(3S)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane
• InChIKey: FMGYAZLRTVWJGN-DYVQZXGMSA-N
• INCHI: 1S/C48H60NOP/c1-44(2,3)33-25-34(45(4,5)6)28-37(27-33)51(38-29-35(46(7,8)9)26-36(30-38)47(10,11)12)40-18-14-16-32-20-22-48(42(32)40)21-19-31-15-13-17-39(41(31)48)43-49-23-24-50-43/h13-18,25-30H,19-24H2,1-12H3/t48-/m0/s1
• Isómeros SMILES: CC(C)(C)C1=CC(=CC(=C1)P(C2=CC=CC3=C2[C@@]4(CCC5=C4C(=CC=C5)C6=NCCO6)CC3)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C(C)(C)C
• PubChem CID: 52921691
• Peso molecular: 698

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylphosphines and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylphosphines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylphosphines and derivatives
• Alternative Parents: Phenylpropanes Indanes Oxazolines Organic phosphines and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triphenylphosphine - Indane - Phenylpropane - Phenylphosphine - Oxazoline - Phosphine - Oxacycle - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Organophosphorus compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.
• 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

Propiedades químicas y físicas

• Punto de ebullición (°C): 720.3±60.0 °C
• Punto de fusión (°C): 229-231°C
• Peso molecular: 698.000 g/mol
• XLogP3: 13.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 697.441 Da
• Monoisotopic Mass: 697.441 Da
• Topological Polar Surface Area: 21.600 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1150.000
• 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: 1