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4-(Trifluoromethyl)phenol - 97%, high purity , CAS No.402-45-9

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4-(Trifluoromethyl)phenol - 97%, high purity , CAS No.402-45-9

2 Citations

COA

Grade & Purity:

≥97%

Cas Number: 402-45-9
Molecular Weight: 162.11
Beilstein Registry Number: 1637019
EC Number: 206-945-7
MDL number: MFCD00002363
PubChem CID: 67874

In stock

Item Number

T106656

Grouped product items
SKU	Size	Availability	Price
T106656-1g	1g	2	$27.90
T106656-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$81.90
T106656-10g	10g	2	$146.90
T106656-25g	25g	3	$221.90
T106656-100g	100g	1	$796.90

View related series

Non heterocyclic fluorine-containing block (1408) Oxygenated compounds (806)

Basic Description

Synonyms	.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-4-CRESOL \| 4-Trifluoromethylphenol \| 4-trifluoromethyl-phenol \| AC-2562 \| NSC88303 \| NSC-88303 \| 4-Hydroxybenzotrifluoride \| 4-hydroxybenzotri-fluoride \| AS-8193 \| BP-12755 \| EINECS 206-945-7 \| MLPXZYNPCSAQFS-UHFFFAOYSA-N
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	4-(Trifluoromethyl)phenol molecule, bound at the active site of H61T (His-61→Thr) mutant, shows strong density. 4-(Trifluoromethyl)phenol (4-hydroxybenzotrifluoride) was used in the synthesis of diaryl ether

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	1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - 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	phenols - (trifluoromethyl)benzenes
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)

MIA PaCa-2 (5949 Activities)

Explore this target

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

IUPAC Name	4-(trifluoromethyl)phenol
INCHI	InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
InChIKey	BAYGVMXZJBFEMB-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C(F)(F)F)O
Isomeric SMILES	C1=CC(=CC=C1C(F)(F)F)O
WGK Germany	3
PubChem CID	67874
Molecular Weight	162.11
Beilstein	1637019
Reaxy-Rn	1637019

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.

12 results found

Lot Number	Certificate Type	Date	Item
G2321974	Certificate of Analysis	Apr 07, 2025	T106656
G2321284	Certificate of Analysis	Apr 07, 2025	T106656
G2321416	Certificate of Analysis	Apr 07, 2025	T106656
H2204180	Certificate of Analysis	May 07, 2024	T106656
H2204167	Certificate of Analysis	May 07, 2024	T106656
G2416239	Certificate of Analysis	Apr 02, 2024	T106656
K2422247	Certificate of Analysis	May 17, 2023	T106656
F2129398	Certificate of Analysis	Apr 12, 2023	T106656
F2129396	Certificate of Analysis	Apr 12, 2023	T106656
H2204179	Certificate of Analysis	Jun 18, 2022	T106656
H2204178	Certificate of Analysis	Jun 18, 2022	T106656
H1816103	Certificate of Analysis	Apr 27, 2022	T106656

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Chemical and Physical Properties

Solubility	Insoluble in water; Soluble in Methanol
Sensitivity	Heat and moisture sensitive
Flash Point(°F)	183.2 °F
Flash Point(°C)	84℃
Boil Point(°C)	71.5-72°C
Melt Point(°C)	46°C
Molecular Weight	162.110 g/mol
XLogP3	2.800
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 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	124.000
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. Chun-rong Zhu, Jia-ping Xie, Hong-rong Mou, Zhen-jie Huang, Qian Tang, Cheng-bin Gong, Xiang-kai Fu. (2019) Dual-colored 4,4′,4′′,4′′′-(cyclobutane-1,2,3,4-tetrayl)-tetrabenzoate electrochromic materials with large optical contrast and coloration efficiency. NEW JOURNAL OF CHEMISTRY, 43 (34): (13654-13661).
2. Changwen Hu, Zhenhao Yao, Wenqian Zhao, Kan Zhang. (2024) Synthesis, Characterization, and Structure–Property Investigations of Benzoxazine Resins with Low Surface Free Energy. MACROMOLECULAR CHEMISTRY AND PHYSICS, (2400152).

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