(R)-3,3'-Bis[3,5-bis(trifluoromethyl)phenyl]-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl-2,2'-diyl Hydrogen Phosphate - ≥95%,≥98%(ee) , CAS No.1011465-24-9

CAS: 1011465-24-9 Cat. No.: B282011 Peso molecular: 780.5

GRADE & PURITY ≥95%,≥98%(ee)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%, ≥98%(ee)

Información jurídica

Sold in collaboration with Daicel for research purposes only.

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

≥95%, ≥98%(ee)

Nombres e identificadores

• Pubchem Sid: 504769365
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769365
• Sonrisas canónicas: C1CCC2=C3C4=C5CCCCC5=CC(=C4OP(=O)(OC3=C(C=C2C1)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F
• IUPAC Name: 10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
• InChIKey: INSXQFYWKHPSHX-UHFFFAOYSA-N
• INCHI: 1S/C36H25F12O4P/c37-33(38,39)21-9-19(10-22(15-21)34(40,41)42)27-13-17-5-1-3-7-25(17)29-30-26-8-4-2-6-18(26)14-28(32(30)52-53(49,50)51-31(27)29)20-11-23(35(43,44)45)16-24(12-20)36(46,47)48/h9-16H,1-8H2,(H,49,50)
• Isómeros SMILES: C1CCC2=C3C4=C5CCCCC5=CC(=C4OP(=O)(OC3=C(C=C2C1)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F
• Peso molecular: 780.5
• Reaxy-Rn: 35748783
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35748783&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Aryl phosphodiesters Trifluoromethylbenzenes Tetralins Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylnaphthalene - Aryl phosphodiester - Aryl phosphate - Trifluoromethylbenzene - Tetralin - Monocyclic benzene moiety - Organic phosphoric acid derivative - Oxacycle - Organoheterocyclic compound - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organic oxide - Organohalogen compound - Organic oxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene 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

• Peso molecular: 780.500 g/mol
• XLogP3: 11.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 2
• Exact Mass: 780.13 Da
• Monoisotopic Mass: 780.13 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1210.000
• 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