3-Fluoro-5-(trifluoromethyl)phenol - ≥97% , CAS No.172333-87-8

CAS: 172333-87-8 Cat. No.: F124278 Molecular Weight: 180.1 EC Number: 671-101-0

GRADE & PURITY ≥97%

Synonyms

MFCD00061288 | Phenol, 3-fluoro-5-(trifluoromethyl)- | A811405 | AKOS006229789 | CL8491 | DTXSID70372160 | SCHEMBL77464 | EN300-342393 | A807765 | 3-Fluoro-5-(trifluoromethyl)phenol | AS-46037 | FT-0643650 | SY101091 | 3-FLUORO-5-TRIFLUOROMETHYLPHENOL | 3

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00061288 | Phenol, 3-fluoro-5-(trifluoromethyl)- | A811405 | AKOS006229789 | CL8491 | DTXSID70372160 | SCHEMBL77464 | EN300-342393 | A807765 | 3-Fluoro-5-(trifluoromethyl)phenol | AS-46037 | FT-0643650 | SY101091 | 3-FLUORO-5-TRIFLUOROMETHYLPHENOL | 3

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192915
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192915
• Canonical Smiles: C1=C(C=C(C=C1O)F)C(F)(F)F
• IUPAC Name: 3-fluoro-5-(trifluoromethyl)phenol
• InChIKey: VNTKPYNBATZMSV-UHFFFAOYSA-N
• INCHI: 1S/C7H4F4O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H
• Isomeric SMILES: C1=C(C=C(C=C1O)F)C(F)(F)F
• Molecular Weight: 180.1
• Reaxy-Rn: 8392080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8392080&ln=

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: M-fluorophenols Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - 3-halophenol - 3-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Alkyl fluoride - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - 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: 180.100 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 180.02 Da
• Monoisotopic Mass: 180.02 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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