(S)-3,3'-Bis[3,5-bis(trifluoromethyl)phenyl]-1,1'-bi-2-naphthol - ≥98% , CAS No.849939-13-5

CAS: 849939-13-5 Cat. No.: S300891 Molecular Weight: 710.51 EC Number: 635-891-0 PubChem CID: 11664821

GRADE & PURITY ≥98%

Synonyms

(S)-3,3'-Bis(3,5-bis(trifluoromethyl)-phenyl)-1,1'-bi-2-napthol | (S)-3,3'-Bis(3,5-bis(trifluoromethyl)phenyl)-1,1'-bi-2-napthol | (R)-3,3'-Bis(3,5-bis(trifluoromethyl)-phenyl)-1,1'-bi-2-napthol | (R)-3,3'-Bis(3,5-bis(trifluoromethyl)phenyl)-1,1'-bi-2-nap

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(S)-3, 3'-Bis(3, 5-bis(trifluoromethyl)-phenyl)-1, 1'-bi-2-napthol | (S)-3, 3'-Bis(3, 5-bis(trifluoromethyl)phenyl)-1, 1'-bi-2-napthol | (R)-3, 3'-Bis(3, 5-bis(trifluoromethyl)-phenyl)-1, 1'-bi-2-napthol | (R)-3, 3'-Bis(3, 5-bis(trifluoromethyl)phenyl)-1, 1'-bi-2-nap

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)O)O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
• InChIKey: PGXMYJSTCAQJBY-UHFFFAOYSA-N
• INCHI: 1S/C36H18F12O2/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(31(27)49)30-26-8-4-2-6-18(26)14-28(32(30)50)20-11-23(35(43,44)45)16-24(12-20)36(46,47)48/h1-16,49-50H
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)O)O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
• PubChem CID: 11664821
• Molecular Weight: 710.51

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: Naphthols and derivatives Trifluoromethylbenzenes Phenols Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylnaphthalene - 2-naphthol - Trifluoromethylbenzene - Phenol - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homopolycyclic 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

• Specific Rotation[α]: [α]22/D -56°
• Melt Point(°C): 215-219 °C
• Molecular Weight: 710.500 g/mol
• XLogP3: 12.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 3
• Exact Mass: 710.112 Da
• Monoisotopic Mass: 710.112 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1020.000
• 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