2-Quinolin-2-yl-1-(4-trifluoromethylphenyl)ethanol - ≥97% , CAS No.496947-30-9

CAS: 496947-30-9 Cat. No.: Q1057883 Molecular Weight: 317.31 EC Number: 671-766-7 PubChem CID: 2778952

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC(=N2)CC(C3=CC=C(C=C3)C(F)(F)F)O
• IUPAC Name: 2-quinolin-2-yl-1-[4-(trifluoromethyl)phenyl]ethanol
• InChIKey: TWXZARYDNLBGFM-UHFFFAOYSA-N
• INCHI: 1S/C18H14F3NO/c19-18(20,21)14-8-5-13(6-9-14)17(23)11-15-10-7-12-3-1-2-4-16(12)22-15/h1-10,17,23H,11H2
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC(=N2)CC(C3=CC=C(C=C3)C(F)(F)F)O
• PubChem CID: 2778952
• Molecular Weight: 317.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Trifluoromethylbenzenes Pyridines and derivatives Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Trifluoromethylbenzene - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Secondary alcohol - Azacycle - Hydrocarbon derivative - Aromatic alcohol - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

• Melt Point(°C): 171-173°
• Molecular Weight: 317.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 317.103 Da
• Monoisotopic Mass: 317.103 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 379.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1