3-(Trifluoromethyl)aniline - ≥99% , CAS No.98-16-8

CAS: 98-16-8 Cat. No.: T106944 Molecular Weight: 161.12 Beilstein Registry Number: 387672 EC Number: 202-643-4

GRADE & PURITY ≥99%

Synonyms

3-(trifluoromethyl)phenylamine | 5-trifluoromethyl-aniline | Benzenamine, 3-(trifluoromethyl)- | FT-0628142 | .alpha.,.alpha.-Trifluoro-m-toluidine | 3-Trifluromethylaniline | MFCD00007797 | 3-AMINO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUOROTOLUENE | 4-12-00-01843

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

3-(trifluoromethyl)phenylamine | 5-trifluoromethyl-aniline | Benzenamine, 3-(trifluoromethyl)- | FT-0628142 | .alpha., .alpha.-Trifluoro-m-toluidine | 3-Trifluromethylaniline | MFCD00007797 | 3-AMINO-.ALPHA., .ALPHA., .ALPHA.-TRIFLUOROTOLUENE | 4-12-00-01843

Specifications & Purity

≥99%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180401
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180401
• Canonical Smiles: C1=CC(=CC(=C1)N)C(F)(F)F
• IUPAC Name: 3-(trifluoromethyl)aniline
• InChIKey: VIUDTWATMPPKEL-UHFFFAOYSA-N
• INCHI: 1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
• Isomeric SMILES: C1=CC(=CC(=C1)N)C(F)(F)F
• WGK Germany: 2
• RTECS: XU9180000
• UN Number: 2948
• Packing Group: II
• Molecular Weight: 161.12
• Beilstein: 387672
• Reaxy-Rn: 387672
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=387672&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: Aniline and substituted anilines Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - 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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Salmonella typhimurium (15756 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water. [5 g/L (20°C)];Soluble in alcohol and ether
• Sensitivity: Air & light & Moisture Sensitive
• Refractive Index: 1.48
• Flash Point(°F): 188.6 °F
• Flash Point(°C): 85 °C
• Boil Point(°C): 187-189°C
• Melt Point(°C): 5-6°C
• Molecular Weight: 161.120 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 161.045 Da
• Monoisotopic Mass: 161.045 Da
• Topological Polar Surface Area: 26.000 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

References

1. 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]

2. Zhenzhen Cai, Yuping Zhang, Yilong Song, Qiuli Cheng, Yang Zheng, Zhanchen Cui, Zuosen Shi, Changming Chen, Daming Zhang.  (2017)  Optically transparent fluorine-containing polycarbonates with high refractive indices for thermo-optic switches.  Materials Chemistry Frontiers,  1  (10): (2031-2038).  [PMID:] [10.1039/C7QM00209B]