3-Hydroxybenzotrifluoride - ≥99% , CAS No.98-17-9

CAS: 98-17-9 Cat. No.: H101737 Peso molecular: 162.11 Beilstein Registry Number: 2045663 Número EC: 202-645-5

GRADE & PURITY ≥99%

Synonyms

3-(trifluoromethyl) phenol | F0001-2315 | m-CF3C6H4OH | 3-trifluoromethylplienol | M‐trifluoromethylphenol (Hit 5) | STL141088 | AM20050022 | W-100090 | .alpha.,.alpha.,.alpha.-Trifluoro-m-cresol | 3-(Trifluoromethyl)phenol | m-(Trifluoromethyl)phenol | N

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-(trifluoromethyl) phenol | F0001-2315 | m-CF3C6H4OH | 3-trifluoromethylplienol | M‐trifluoromethylphenol (Hit 5) | STL141088 | AM20050022 | W-100090 | .alpha., .alpha., .alpha.-Trifluoro-m-cresol | 3-(Trifluoromethyl)phenol | m-(Trifluoromethyl)phenol | N

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488180402
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180402
• Sonrisas canónicas: C1=CC(=CC(=C1)O)C(F)(F)F
• IUPAC Name: 3-(trifluoromethyl)phenol
• InChIKey: UGEJOEBBMPOJMT-UHFFFAOYSA-N
• INCHI: 1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
• Isómeros SMILES: C1=CC(=CC(=C1)O)C(F)(F)F
• WGK Alemania: 3
• RTECS: GP3510000
• Peso molecular: 162.11
• Beilstein: 2045663
• Reaxy-Rn: 2045663
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045663&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water
• Índice de refracción: 1.458
• Punto de inflamación (°F): 163.4 °F
• Punto de inflamación (°C): 73 °C
• Punto de ebullición (°C): 178-179°C
• Punto de fusión (°C): -2--1.8°C
• Peso molecular: 162.110 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 162.029 Da
• Monoisotopic Mass: 162.029 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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

Referencias

1. Yusheng Tang, Wencai Dong, Lin Tang, YiKun Zhang, Jie Kong, Junwei Gu.  (2018)  Fabrication and investigations on the polydopamine/KH-560 functionalized PBO fibers/cyanate ester wave-transparent composites.  COMPOSITES COMMUNICATIONS,      [PMID:] [10.1016/j.coco.2018.03.006]

2. Meng Ruan, Qiqin Wang, Huihui Wu, Yuqiang Wang, Hai Han, Zhengjin Jiang.  (2017)  Preparation and evaluation of tert-leucine derivative functionalized polymeric monoliths for micro-liquid chromatography.  ELECTROPHORESIS,      [PMID:28722219] [10.1002/elps.201700176]

3. Zhenghua Liu, Yongbo Peng, Tingting Wang, Guangxin Yuan, Qiaoxuan Zhang, Jialiang Guo, Zhengjin Jiang.  (2012)  Preparation and application of novel zwitterionic monolithic column for hydrophilic interaction chromatography.  JOURNAL OF SEPARATION SCIENCE,  36  (2): (262-269).  [PMID:23180752] [10.1002/jssc.201200682]

4. Xixiang Wang, Shunzhen Ren, Yuefeng Ma, Zhipeng Li, Tianhui Ren.  (2026)  Comparative tribological behavior of phosphazene derivatives with different fluorine substituents in three base oils.  TRIBOLOGY INTERNATIONAL,      [PMID:] [10.1016/j.triboint.2026.111788]