(S)-(+)-3,3′-Bis(3,5-bis(trifluoromethyl)phenyl)-1,1′-binaphthyl-2,2′-diyl hydrogenphosphate - ≥98% , CAS No.878111-17-2

CAS: 878111-17-2 Cat. No.: B299328 Molecular Weight: 772.5 EC Number: 635-853-3

GRADE & PURITY ≥98%

Synonyms

(11bS)-2,6-Bis[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-4-oxide-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin, 98%, (99% ee) | (R)-3,3'-Bis[3,5-bis(trifluoromethyl)phenyl]-1,1'-binaphthyl-2,2'-diyl Hydrogen Phosphate | (11bS)-2,6-Bis[3,5-bis(trifluorome

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(11bS)-2, 6-Bis[3, 5-bis(trifluoromethyl)phenyl]-4-hydroxy-4-oxide-dinaphtho[2, 1-d:1', 2'-f][1, 3, 2]dioxaphosphepin, 98%, (99% ee) | (R)-3, 3'-Bis[3, 5-bis(trifluoromethyl)phenyl]-1, 1'-binaphthyl-2, 2'-diyl Hydrogen Phosphate | (11bS)-2, 6-Bis[3, 5-bis(trifluorome

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)OP(=O)(O3)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(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• InChIKey: DQORDVSQWPKAQJ-UHFFFAOYSA-N
• INCHI: 1S/C36H17F12O4P/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/h1-16H,(H,49,50)
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)OP(=O)(O3)O)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F
• Molecular Weight: 772.5
• Reaxy-Rn: 11724591
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11724591&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Aryl phosphodiesters Trifluoromethylbenzenes Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylnaphthalene - Aryl phosphodiester - Aryl phosphate - Trifluoromethylbenzene - 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Melt Point(°C): 171-177°C
• Molecular Weight: 772.500 g/mol
• XLogP3: 11.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 2
• Exact Mass: 772.067 Da
• Monoisotopic Mass: 772.067 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