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

2 Citations

COA

Grade & Purity:

≥99%

Cas Number: 98-16-8
Molecular Weight: 161.12
Beilstein Registry Number: 387672
EC Number: 202-643-4
MDL number: MFCD00007797
PubChem CID: 7375
PubChem SID: 488180401

In stock

Item Number

T106944

Grouped product items
SKU	Size	Availability	Price
T106944-25g	25g	3	$18.90
T106944-50g	50g	3	$29.90
T106944-100g	100g	4	$49.90
T106944-500g	500g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$159.90

View related series

Nitrogenous compounds (2445) Non heterocyclic block (8163)

Basic Description

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 Temp	Protected from light,Argon charged
Shipped In	Normal

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
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)

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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)

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488180401
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488180401
IUPAC Name	3-(trifluoromethyl)aniline
INCHI	InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
InChIKey	VIUDTWATMPPKEL-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)N)C(F)(F)F
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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

13 results found

Lot Number	Certificate Type	Date	Item
C2525362	Certificate of Analysis	Jan 06, 2025	T106944
C2525363	Certificate of Analysis	Jan 06, 2025	T106944
C2525364	Certificate of Analysis	Jan 06, 2025	T106944
C2525365	Certificate of Analysis	Jan 06, 2025	T106944
C2525366	Certificate of Analysis	Jan 06, 2025	T106944
L2425239	Certificate of Analysis	Dec 21, 2021	T106944
B2309203	Certificate of Analysis	Dec 21, 2021	T106944
A2509082	Certificate of Analysis	Dec 21, 2021	T106944
C2208321	Certificate of Analysis	Dec 21, 2021	T106944
I2402435	Certificate of Analysis	Dec 21, 2021	T106944
C2208346	Certificate of Analysis	Dec 21, 2021	T106944
C2208327	Certificate of Analysis	Dec 21, 2021	T106944
C2208348	Certificate of Analysis	Dec 21, 2021	T106944

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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 Å²
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

Citations of This Product

How to Cite Aladdin Scientific Products?

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, 38 (22-23): (3020-3028).
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).

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