2-[4-(Trifluoromethoxy)phenyl]ethanol - ≥98% , CAS No.196811-90-2

CAS: 196811-90-2 Cat. No.: T168297 Molecular Weight: 206.16 EC Number: 626-049-3 PubChem CID: 10750766

GRADE & PURITY ≥98%

Synonyms

SCHEMBL700042 | 2-(4-(trifluoromethoxy)phenyl)ethan-1-ol | 2-(4'-trifluoromethoxyphenyl)ethanol | 2-(4-Trifluoromethoxyphenyl)ethanol | 2-(4-trifluoromethoxy-phenyl)-ethanol | Benzeneethanol, 4-(trifluoromethoxy)- | SY114705 | DTXSID30444352 | EN300-19323

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL700042 | 2-(4-(trifluoromethoxy)phenyl)ethan-1-ol | 2-(4'-trifluoromethoxyphenyl)ethanol | 2-(4-Trifluoromethoxyphenyl)ethanol | 2-(4-trifluoromethoxy-phenyl)-ethanol | Benzeneethanol, 4-(trifluoromethoxy)- | SY114705 | DTXSID30444352 | EN300-19323

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196805
• Canonical Smiles: C1=CC(=CC=C1CCO)OC(F)(F)F
• IUPAC Name: 2-[4-(trifluoromethoxy)phenyl]ethanol
• InChIKey: RILZRCJGXSFXNE-UHFFFAOYSA-N
• INCHI: 1S/C9H9F3O2/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4,13H,5-6H2
• Isomeric SMILES: C1=CC(=CC=C1CCO)OC(F)(F)F
• WGK Germany: 2
• PubChem CID: 10750766
• Molecular Weight: 206.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Tyrosols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Tyrosols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tyrosols and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Trihalomethanes Primary alcohols Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosol derivative - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Trihalomethane - Hydrocarbon derivative - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alcohol - Alkyl halide - Alkyl fluoride - Halomethane - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
• 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

• Flash Point(°F): 172.4 °F
• Flash Point(°C): 78 °C
• Boil Point(°C): 83-86°C/7.0mmHg
• Molecular Weight: 206.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• 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: 162.000
• 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