(S)-α,α-Bis[3,5-bis(trifluoromethyl)phenyl]-2-pyrrolidinemethanol - ≥98% , CAS No.848821-76-1

CAS: 848821-76-1 Cat. No.: B341796 Molecular Weight: 525.33

GRADE & PURITY ≥98%

Synonyms

(S)-Bis[3,5-bis(trifluoromethyl)phenyl](pyrrolidin-2-yl)methanol | (S)-2-[Bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl]pyrrolidine

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(S)-Bis[3, 5-bis(trifluoromethyl)phenyl](pyrrolidin-2-yl)methanol | (S)-2-[Bis[3, 5-bis(trifluoromethyl)phenyl]hydroxymethyl]pyrrolidine

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766853
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766853
• Canonical Smiles: C1CC(NC1)C(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O
• IUPAC Name: bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol
• InChIKey: ITXPGQOGEYWAKW-INIZCTEOSA-N
• INCHI: 1S/C21H15F12NO/c22-18(23,24)12-4-10(5-13(8-12)19(25,26)27)17(35,16-2-1-3-34-16)11-6-14(20(28,29)30)9-15(7-11)21(31,32)33/h4-9,16,34-35H,1-3H2/t16-/m0/s1
• Isomeric SMILES: C1C[C@H](NC1)C(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O
• WGK Germany: 3
• Molecular Weight: 525.33
• Reaxy-Rn: 20470329
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20470329&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Trifluoromethylbenzenes Aralkylamines Tertiary alcohols Pyrrolidines 1,2-aminoalcohols Dialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Trifluoromethylbenzene - Aralkylamine - Pyrrolidine - Tertiary alcohol - 1,2-aminoalcohol - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: Air sensitive
• Melt Point(°C): 113-117° C
• Molecular Weight: 525.300 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 3
• Exact Mass: 525.096 Da
• Monoisotopic Mass: 525.096 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 634.000
• 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