3-Methoxy-2-(trifluoromethyl)benzyl alcohol - ≥98% , CAS No.1261750-58-6

CAS: 1261750-58-6 Cat. No.: M1018424 Molecular Weight: 206.16 PubChem CID: 86277620

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1C(F)(F)F)CO
• IUPAC Name: [3-methoxy-2-(trifluoromethyl)phenyl]methanol
• InChIKey: JHIRVPLLKYZKQB-UHFFFAOYSA-N
• INCHI: 1S/C9H9F3O2/c1-14-7-4-2-3-6(5-13)8(7)9(10,11)12/h2-4,13H,5H2,1H3
• Isomeric SMILES: COC1=CC=CC(=C1C(F)(F)F)CO
• PubChem CID: 86277620
• Molecular Weight: 206.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzyl alcohols Anisoles Alkyl aryl ethers Primary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Anisole - Methoxybenzene - Benzyl alcohol - Phenol ether - Alkyl aryl ether - Ether - Alcohol - Organooxygen compound - Organofluoride - Organohalogen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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

• Molecular Weight: 206.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 206.055 Da
• Monoisotopic Mass: 206.055 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 181.000
• 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