2-Methoxy-5-(trifluoromethoxy)benzyl alcohol - ≥95% , CAS No.562840-50-0

CAS: 562840-50-0 Cat. No.: M709424 Molecular Weight: 222.17 EC Number: 642-803-4 PubChem CID: 5011246

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)OC(F)(F)F)CO
• IUPAC Name: [2-methoxy-5-(trifluoromethoxy)phenyl]methanol
• InChIKey: NXUXBQMYALBYGH-UHFFFAOYSA-N
• INCHI: 1S/C9H9F3O3/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-4,13H,5H2,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)OC(F)(F)F)CO
• PubChem CID: 5011246
• Molecular Weight: 222.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Trihalomethanes Primary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Benzyl alcohol - Methoxybenzene - Phenol ether - Alkyl aryl ether - Trihalomethane - Ether - Alcohol - Primary alcohol - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic alcohol - Hydrocarbon derivative - Halomethane - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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: 222.160 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 222.05 Da
• Monoisotopic Mass: 222.05 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 196.000
• 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