2-Methyl-4-(Trifluoromethoxy)Phenol - ≥98% , CAS No.129676-67-1

CAS: 129676-67-1 Cat. No.: M701164 Molecular Weight: 192.13 PubChem CID: 2783321

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)OC(F)(F)F)O
• IUPAC Name: 2-methyl-4-(trifluoromethoxy)phenol
• InChIKey: QMIXWHAIFDQEDH-UHFFFAOYSA-N
• INCHI: 1S/C8H7F3O2/c1-5-4-6(2-3-7(5)12)13-8(9,10)11/h2-4,12H,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)OC(F)(F)F)O
• PubChem CID: 2783321
• Molecular Weight: 192.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 4-alkoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 4-alkoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-alkoxyphenols
• Alternative Parents: Phenoxy compounds Phenol ethers Ortho cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Trihalomethanes Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-alkoxyphenol - Phenoxy compound - O-cresol - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Trihalomethane - Halomethane - Alkyl fluoride - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the 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: 192.130 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 192.04 Da
• Monoisotopic Mass: 192.04 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 169.000
• 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