1-{4-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-1-ethanol , CAS No.477889-19-3

CAS: 477889-19-3 Cat. No.: C948371 Molecular Weight: 280.73 PubChem CID: 3366739

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C1=CC=C(C=C1)OCC2=C(C=CC=C2Cl)F)O
• IUPAC Name: 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethanol
• InChIKey: GEAFIZGQDKLZRG-UHFFFAOYSA-N
• INCHI: 1S/C15H14ClFO2/c1-10(18)11-5-7-12(8-6-11)19-9-13-14(16)3-2-4-15(13)17/h2-8,10,18H,9H2,1H3
• Isomeric SMILES: CC(C1=CC=C(C=C1)OCC2=C(C=CC=C2Cl)F)O
• PubChem CID: 3366739
• Molecular Weight: 280.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Aryl fluorides Aryl chlorides Secondary alcohols Organofluorides Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Secondary alcohol - Ether - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - Alcohol - Organic oxygen compound - Aromatic alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

• Molecular Weight: 280.720 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 280.067 Da
• Monoisotopic Mass: 280.067 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 269.000
• 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